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cp2k/cp2k.spec 20 20 license gpl-2.0-plus
cp2k/cp2k-2023.1/CMakeLists.txt 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/LICENSE 1 339 license gpl-2.0
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cp2k/cp2k-2023.1/cmake/CheckFortranSourceRuns.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/CheckFortranSourceRuns.cmake 8 9 license bsd-new
cp2k/cp2k-2023.1/cmake/CompilerConfiguration.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/cp2k_utils.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/CustomTargets.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindArmpl.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindAtlas.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindBlas.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindBlis.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindElpa.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindFftw.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindFlexiBLAS.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindGenericBLAS.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLapack.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibint2.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibSPG.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibVDWXC.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibVORI.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibXC.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindLibXSMM.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindMetis.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindMKL.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindMKL.cmake 11 11 license bsd-new
cp2k/cp2k-2023.1/cmake/FindMKL.cmake 112 133 license bsd-new
cp2k/cp2k-2023.1/cmake/FindOpenBLAS.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindPEXSI.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindPlumed.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindPtscotch.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindQuip.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindSCALAPACK.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindSCI.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/FindSuperLU.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/fypp-sources.cmake 5 5 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-block_construct.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-contiguous.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-norm2.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/cmake/compiler-tests/f95-reshape-order-allocatable.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/DBCSR.md 54 54 license gpl-1.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/LICENSE 1 339 license gpl-2.0
cp2k/cp2k-2023.1/exts/dbcsr/README.md 4 4 license gpl-1.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/check_header.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/check_header.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/c_cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/fortran 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/fypp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/python 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/cmake/CheckFortranSourceRuns.cmake 1 2 license bsd-new
cp2k/cp2k-2023.1/exts/dbcsr/cmake/FindBLAS.cmake 1 2 license bsd-new
cp2k/cp2k-2023.1/exts/dbcsr/cmake/FindLAPACK.cmake 1 2 license bsd-new
cp2k/cp2k-2023.1/exts/dbcsr/cmake/GetGitRevisionDescription.cmake 35 37 license boost-1.0
cp2k/cp2k-2023.1/exts/dbcsr/cmake/GetGitRevisionDescription.cmake.in 12 14 license boost-1.0
cp2k/cp2k-2023.1/exts/dbcsr/cmake/compiler-tests/f2008-block_construct.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/cmake/compiler-tests/f2008-contiguous.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/cmake/compiler-tests/f2008-norm2.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/cmake/compiler-tests/f95-reshape-order-allocatable.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_example_1.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_example_2.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_example_3.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_example_3.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_tensor_example_1.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/examples/dbcsr_tensor_example_2.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/dbcsr.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/dbcsr_api.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/dbcsr_api_c.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_bench.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_bench_smm.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_bench_smm.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_bench_trans.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_libsmm.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_makedep.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/acc_triplets.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_device.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_devmem.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_event.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_hostmem.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_init.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_stream.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/dbcsr_acc_timings.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda/acc_cuda.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda/acc_cuda.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda/dbcsr_cuda_nvtx_cu.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda/dbcsr_cuda_profiling.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_blas.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_blas.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_dev.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_error.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_error.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_event.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_init.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_mem.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/cuda_hip/acc_stream.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/hip/acc_hip.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/hip/acc_hip.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/hip/dbcsr_hip_profiling.F 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_kernels.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_kernels.py 36 36 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_kernels.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_kernels.py~ 36 36 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_parameters.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_parameters.py 68 68 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_parameters.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/generate_parameters.py~ 68 68 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_benchmark.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_init.cpp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/libsmm_acc_init.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/parameters_utils.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/__init__.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc.py 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_common.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_base.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB1.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB1.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB2.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_largeDB2.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_medium.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_medium.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_small.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_small.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_tiny.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_dnt_tiny.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_predict.py 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/kernels/smm_acc_transpose.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/notebooks/nb_helper.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_collect.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_collect.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_evaluate.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_evaluate.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_genpars.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_genpars.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_helpers.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_train.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/predict_train.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/prepare_training_data.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/predict/prepare_training_data.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_collect.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_collect.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_merge.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_merge.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_setup.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_setup.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_submit.py 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/libsmm_acc/tune/tune_submit.py~ 9 9 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_getenv.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl_event.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl_mem.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/acc_opencl_stream.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.c 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/opencl_libsmm.h 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/tune_multiply.py 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/tune_multiply.py~ 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/tune_multiply.sh 8 8 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/kernels/multiply.cl 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/acc/opencl/smm/kernels/transpose.cl 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_base_hooks.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_base_uses.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_kinds.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_machine.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_machine_internal.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/base/dbcsr_machine_posix.f90 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/block/dbcsr_block_access.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/block/dbcsr_block_operations.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/block/dbcsr_index_operations.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/block/dbcsr_iterator_operations.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_array_types.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_config.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_dict.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_dict.fypp 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_error_handling.F 7 7 license gpl-2.0-plus
cp2k/cp2k-2023.1/exts/dbcsr/src/core/dbcsr_iter_types.F 7 7 license gpl-2.0-plus
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cp2k/cp2k-2023.1/tools/toolchain/README.md 125 125 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 126 126 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 127 127 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 128 128 license lgpl-2.0-plus
cp2k/cp2k-2023.1/tools/toolchain/README.md 129 129 license cecill-c
cp2k/cp2k-2023.1/tools/toolchain/README.md 129 129 license gpl-1.0-plus
cp2k/cp2k-2023.1/tools/toolchain/README.md 130 130 license gpl-1.0-plus
cp2k/cp2k-2023.1/tools/toolchain/README.md 131 131 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 132 132 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 133 133 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 134 134 license bsd-simplified
cp2k/cp2k-2023.1/tools/toolchain/README.md 135 135 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 136 136 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 137 137 license bsd-new
cp2k/cp2k-2023.1/tools/toolchain/README.md 138 138 license gpl-1.0-plus
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage6/install_quip.sh 9 9 license other-copyleft
cp2k/cp2k-2023.1/tools/toolchain-spack/install_cp2k_toolchain.sh 3 3 license mit
File Information
path type name extension date size sha1 md5 files_count mime_type file_type programming_language is_binary is_text is_archive is_media is_source is_script
cp2k directory
cp2k/changelog file
cp2k/cp2k-2023.1-SPECPARTS directory
cp2k/cp2k-2023.1.tar.bz2 file
cp2k/cp2k-rpm.patch file
cp2k/cp2k-snapshot.sh file
cp2k/cp2k.spec file
cp2k/sources file
cp2k/cp2k-2023.1 directory
cp2k/cp2k-2023.1/.dockerignore file
cp2k/cp2k-2023.1/CMakeLists.txt file
cp2k/cp2k-2023.1/cp2k.pc.in file
cp2k/cp2k-2023.1/INSTALL.md file
cp2k/cp2k-2023.1/LICENSE file
cp2k/cp2k-2023.1/Makefile file
cp2k/cp2k-2023.1/Makefile.r file
cp2k/cp2k-2023.1/README.md file
cp2k/cp2k-2023.1/README_cmake.md file
cp2k/cp2k-2023.1/REVISION file
cp2k/cp2k-2023.1/arch directory
cp2k/cp2k-2023.1/arch/CRAY-XC40-cce.psmp file
cp2k/cp2k-2023.1/arch/CRAY-XC40-gnu.psmp file
cp2k/cp2k-2023.1/arch/CRAY-XC40-intel-minimal.psmp file
cp2k/cp2k-2023.1/arch/CRAY-XC50-gnu.psmp file
cp2k/cp2k-2023.1/arch/Darwin-gfortran.psmp file
cp2k/cp2k-2023.1/arch/Darwin-gfortran.ssmp file
cp2k/cp2k-2023.1/arch/Darwin-gnu-arm64.psmp file
cp2k/cp2k-2023.1/arch/Darwin-gnu-arm64.ssmp file
cp2k/cp2k-2023.1/arch/Eiger-gfortran.psmp file
cp2k/cp2k-2023.1/arch/FreeBSD-gfortran.psmp file
cp2k/cp2k-2023.1/arch/FreeBSD-gfortran.ssmp file
cp2k/cp2k-2023.1/arch/Fugaku-fujitsu-minimal.psmp file
cp2k/cp2k-2023.1/arch/IBM-BGQ-MPI.psmp file
cp2k/cp2k-2023.1/arch/Isambard2-fujitsu-minimal.psmp file
cp2k/cp2k-2023.1/arch/Linux-gnu-aarch64-static.ssmp file
cp2k/cp2k-2023.1/arch/Linux-gnu-aarch64.psmp file
cp2k/cp2k-2023.1/arch/Linux-gnu-x86_64-static.ssmp file
cp2k/cp2k-2023.1/arch/Linux-gnu-x86_64.psmp file
cp2k/cp2k-2023.1/arch/Linux-intel-x86_64-minimal.psmp file
cp2k/cp2k-2023.1/arch/Linux-intel-x86_64.psmp file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran-opencl.psmp file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran.dumpast file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran.psmp.r file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp file
cp2k/cp2k-2023.1/arch/Linux-x86-64-gfortran.ssmp.r file
cp2k/cp2k-2023.1/arch/Linux-x86-64-mingw64-minimal.sopt file
cp2k/cp2k-2023.1/arch/Linux-x86-64-nvhpc.ssmp file
cp2k/cp2k-2023.1/arch/minimal.sdbg file
cp2k/cp2k-2023.1/benchmarks directory
cp2k/cp2k-2023.1/benchmarks/README.md file
cp2k/cp2k-2023.1/benchmarks/Fayalite-FIST directory
cp2k/cp2k-2023.1/benchmarks/Fayalite-FIST/fayalite.inp file
cp2k/cp2k-2023.1/benchmarks/Fayalite-FIST/README.md file
cp2k/cp2k-2023.1/benchmarks/QMMM_CBD_PHY directory
cp2k/cp2k-2023.1/benchmarks/QMMM_CBD_PHY/CBD_PHY.inp file
cp2k/cp2k-2023.1/benchmarks/QMMM_CBD_PHY/CBD_PHY.pdb file
cp2k/cp2k-2023.1/benchmarks/QMMM_CBD_PHY/CBD_PHY.prmtop file
cp2k/cp2k-2023.1/benchmarks/QMMM_CBD_PHY/README.md file
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC directory
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC/ClC-19.inp file
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC/ClC-253.inp file
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC/ClC.pdb file
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC/ClC.prmtop file
cp2k/cp2k-2023.1/benchmarks/QMMM_ClC/README.md file
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE directory
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE/MQAE.inp file
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE/MQAE.pdb file
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE/MQAE.prmtop file
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE/MQAE_single_node.inp file
cp2k/cp2k-2023.1/benchmarks/QMMM_MQAE/README.md file
cp2k/cp2k-2023.1/benchmarks/QS directory
cp2k/cp2k-2023.1/benchmarks/QS/check-release-comparison.py file
cp2k/cp2k-2023.1/benchmarks/QS/check-release-comparison.py~ file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-1024.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-128.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-128_nonortho.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-2048.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-256.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-32.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-32_nonortho.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-4096.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-512.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-64.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-64_nonortho.inp file
cp2k/cp2k-2023.1/benchmarks/QS/H2O-8192.inp file
cp2k/cp2k-2023.1/benchmarks/QS/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_diag directory
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm211_elpa_bench.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm211_pbed3_bench.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm211_pbed3_opt.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm221_pbed3_bench.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm221_pbed3_opt.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm321_pbed3_bench.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm321_pbed3_opt.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm_pbed3_bench.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm_pbed3_gop.inp file
cp2k/cp2k-2023.1/benchmarks/QS_diag/nm_pbed3_opt.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS directory
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/amorph.inp file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/amorph.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/H2O-dft-ls.inp file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/H2O-dft-ls.NREP2.inp file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/H2O-dft-ls.NREP4.inp file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/TiO2.inp file
cp2k/cp2k-2023.1/benchmarks/QS_DM_LS/TiO2_larger.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_LiH_HFX directory
cp2k/cp2k-2023.1/benchmarks/QS_LiH_HFX/BASIS_OPT file
cp2k/cp2k-2023.1/benchmarks/QS_LiH_HFX/input_bulk_B88_3.inp file
cp2k/cp2k-2023.1/benchmarks/QS_LiH_HFX/input_bulk_HFX_3.inp file
cp2k/cp2k-2023.1/benchmarks/QS_LiH_HFX/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_GW directory
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_GW/GW.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_GW/nanoribbon.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_GW/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF directory
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/128-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-RPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128-SOS-MP2-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/128-H2O/H2O-128.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/32-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-RPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32-SOS-MP2-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/32-H2O/H2O-32.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/64-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-RPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64-SOS-MP2-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_low_scaling_postHF/64-H2O/H2O-64.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa directory
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/BASIS_H2O file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/H2O-128-RI-dRPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/H2O-128.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/POTENTIAL_H2O file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/128-H2O/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O directory
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/BASIS_H2O file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-PBE-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-dRPA-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/H2O-64-RI-MP2-TZ.inp file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/H2O-64.xyz file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/POTENTIAL_H2O file
cp2k/cp2k-2023.1/benchmarks/QS_mp2_rpa/64-H2O/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls directory
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls/H2O-1024.inp file
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls/H2O-256.inp file
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls/H2O-4096.inp file
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls/H2O-65536.inp file
cp2k/cp2k-2023.1/benchmarks/QS_ot_ls/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2 directory
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/BASIS_BENCH_ONLY file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/pao_ml_tio2.inp file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/test-1_0.pao.bz2 file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/test2-1_0.pao.bz2 file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/tio2_in_acn.xyz.bz2 file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/train01.xyz.bz2 file
cp2k/cp2k-2023.1/benchmarks/QS_pao_ml_tio2/train02.xyz.bz2 file
cp2k/cp2k-2023.1/benchmarks/QS_rubri directory
cp2k/cp2k-2023.1/benchmarks/QS_rubri/rubredoxin_b3lyp.inp file
cp2k/cp2k-2023.1/benchmarks/QS_rubri/rubredoxin_gga.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node directory
cp2k/cp2k-2023.1/benchmarks/QS_single_node/bench_dftb.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/dbcsr.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/diag_cu144_broy.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/diag_cu72_broy.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/do_benchmark file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/GW_PBE_4benzene.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/H2O-gga.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/H2O-hyb.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/RI-HFX_H2O-32.inp file
cp2k/cp2k-2023.1/benchmarks/QS_single_node/RI-MP2_ammonia.inp file
cp2k/cp2k-2023.1/benchmarks/QS_stmv directory
cp2k/cp2k-2023.1/benchmarks/QS_stmv/coord_mol file
cp2k/cp2k-2023.1/benchmarks/QS_stmv/README.md file
cp2k/cp2k-2023.1/benchmarks/QS_stmv/stmv_xtb.inp file
cp2k/cp2k-2023.1/cmake directory
cp2k/cp2k-2023.1/cmake/CheckCompilerSupport.cmake file
cp2k/cp2k-2023.1/cmake/CheckFortranSourceRuns.cmake file
cp2k/cp2k-2023.1/cmake/CompilerConfiguration.cmake file
cp2k/cp2k-2023.1/cmake/cp2k_utils.cmake file
cp2k/cp2k-2023.1/cmake/CustomTargets.cmake file
cp2k/cp2k-2023.1/cmake/FindArmpl.cmake file
cp2k/cp2k-2023.1/cmake/FindAtlas.cmake file
cp2k/cp2k-2023.1/cmake/FindBlas.cmake file
cp2k/cp2k-2023.1/cmake/FindBlis.cmake file
cp2k/cp2k-2023.1/cmake/FindElpa.cmake file
cp2k/cp2k-2023.1/cmake/FindFftw.cmake file
cp2k/cp2k-2023.1/cmake/FindFlexiBLAS.cmake file
cp2k/cp2k-2023.1/cmake/FindGenericBLAS.cmake file
cp2k/cp2k-2023.1/cmake/FindLapack.cmake file
cp2k/cp2k-2023.1/cmake/FindLibint2.cmake file
cp2k/cp2k-2023.1/cmake/FindLibSPG.cmake file
cp2k/cp2k-2023.1/cmake/FindLibVDWXC.cmake file
cp2k/cp2k-2023.1/cmake/FindLibVORI.cmake file
cp2k/cp2k-2023.1/cmake/FindLibXC.cmake file
cp2k/cp2k-2023.1/cmake/FindLibXSMM.cmake file
cp2k/cp2k-2023.1/cmake/FindMetis.cmake file
cp2k/cp2k-2023.1/cmake/FindMKL.cmake file
cp2k/cp2k-2023.1/cmake/FindOpenBLAS.cmake file
cp2k/cp2k-2023.1/cmake/FindPEXSI.cmake file
cp2k/cp2k-2023.1/cmake/FindPlumed.cmake file
cp2k/cp2k-2023.1/cmake/FindPtscotch.cmake file
cp2k/cp2k-2023.1/cmake/FindQuip.cmake file
cp2k/cp2k-2023.1/cmake/FindSCALAPACK.cmake file
cp2k/cp2k-2023.1/cmake/FindSCI.cmake file
cp2k/cp2k-2023.1/cmake/FindSuperLU.cmake file
cp2k/cp2k-2023.1/cmake/fypp-sources.cmake file
cp2k/cp2k-2023.1/cmake/compiler-tests directory
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-block_construct.f90 file
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-contiguous.f90 file
cp2k/cp2k-2023.1/cmake/compiler-tests/f2008-norm2.f90 file
cp2k/cp2k-2023.1/cmake/compiler-tests/f95-reshape-order-allocatable.f90 file
cp2k/cp2k-2023.1/data directory
cp2k/cp2k-2023.1/data/AcPP1_POTENTIALS file
cp2k/cp2k-2023.1/data/ALL_BASIS_SETS file
cp2k/cp2k-2023.1/data/ALL_POTENTIALS file
cp2k/cp2k-2023.1/data/BASIS_ADMM file
cp2k/cp2k-2023.1/data/BASIS_ADMM_MOLOPT file
cp2k/cp2k-2023.1/data/BASIS_ADMM_UZH file
cp2k/cp2k-2023.1/data/BASIS_ccGRB_UZH file
cp2k/cp2k-2023.1/data/BASIS_def2_QZVP_RI_ALL file
cp2k/cp2k-2023.1/data/BASIS_LRIGPW_AUXMOLOPT file
cp2k/cp2k-2023.1/data/BASIS_MINIX file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT_AcPP1 file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT_LnPP1 file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT_LnPP2 file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT_UCL file
cp2k/cp2k-2023.1/data/BASIS_MOLOPT_UZH file
cp2k/cp2k-2023.1/data/BASIS_pob file
cp2k/cp2k-2023.1/data/BASIS_RI_cc-TZ file
cp2k/cp2k-2023.1/data/BASIS_SET file
cp2k/cp2k-2023.1/data/BASIS_ZIJLSTRA file
cp2k/cp2k-2023.1/data/dftd3.dat file
cp2k/cp2k-2023.1/data/ECP_POTENTIALS file
cp2k/cp2k-2023.1/data/ECP_POTENTIALS_pob-TZVP-rev2 file
cp2k/cp2k-2023.1/data/EMSL_BASIS_SETS file
cp2k/cp2k-2023.1/data/GTH_BASIS_SETS file
cp2k/cp2k-2023.1/data/GTH_POTENTIALS file
cp2k/cp2k-2023.1/data/HF_POTENTIALS file
cp2k/cp2k-2023.1/data/HFX_BASIS file
cp2k/cp2k-2023.1/data/LnPP1_POTENTIALS file
cp2k/cp2k-2023.1/data/LnPP2_POTENTIALS file
cp2k/cp2k-2023.1/data/MM_POTENTIAL file
cp2k/cp2k-2023.1/data/NLCC_POTENTIALS file
cp2k/cp2k-2023.1/data/nm12_parameters.xml file
cp2k/cp2k-2023.1/data/POTENTIAL file
cp2k/cp2k-2023.1/data/POTENTIAL_UZH file
cp2k/cp2k-2023.1/data/README.md file
cp2k/cp2k-2023.1/data/rVV10_kernel_table.dat file
cp2k/cp2k-2023.1/data/t_c_g.dat file
cp2k/cp2k-2023.1/data/t_sh_p_s_c.dat file
cp2k/cp2k-2023.1/data/vdW_kernel_table.dat file
cp2k/cp2k-2023.1/data/xTB_parameters file
cp2k/cp2k-2023.1/data/DFTB directory
cp2k/cp2k-2023.1/data/DFTB/uff_table file
cp2k/cp2k-2023.1/data/DFTB/nonscc directory
cp2k/cp2k-2023.1/data/DFTB/nonscc/bb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/bc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/bh file
cp2k/cp2k-2023.1/data/DFTB/nonscc/bn file
cp2k/cp2k-2023.1/data/DFTB/nonscc/cb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/cc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/cf file
cp2k/cp2k-2023.1/data/DFTB/nonscc/ch file
cp2k/cp2k-2023.1/data/DFTB/nonscc/clcl_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/clk_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/clli_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/clna_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/cn file
cp2k/cp2k-2023.1/data/DFTB/nonscc/co file
cp2k/cp2k-2023.1/data/DFTB/nonscc/csc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/csi file
cp2k/cp2k-2023.1/data/DFTB/nonscc/fc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/ff file
cp2k/cp2k-2023.1/data/DFTB/nonscc/fh file
cp2k/cp2k-2023.1/data/DFTB/nonscc/hb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/hh file
cp2k/cp2k-2023.1/data/DFTB/nonscc/hh0 file
cp2k/cp2k-2023.1/data/DFTB/nonscc/kcl_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/kk_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/licl_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/lili_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/momo file
cp2k/cp2k-2023.1/data/DFTB/nonscc/mos file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nacl_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nana_exp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nbnb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nbs file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nh file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nn file
cp2k/cp2k-2023.1/data/DFTB/nonscc/no file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nonscc_parameter file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nsc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/nsi file
cp2k/cp2k-2023.1/data/DFTB/nonscc/oc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/oh file
cp2k/cp2k-2023.1/data/DFTB/nonscc/on file
cp2k/cp2k-2023.1/data/DFTB/nonscc/oo file
cp2k/cp2k-2023.1/data/DFTB/nonscc/osi file
cp2k/cp2k-2023.1/data/DFTB/nonscc/osi-d file
cp2k/cp2k-2023.1/data/DFTB/nonscc/pp file
cp2k/cp2k-2023.1/data/DFTB/nonscc/scc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/scn file
cp2k/cp2k-2023.1/data/DFTB/nonscc/scsc file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sic file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sih file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sih-d file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sin file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sio file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sio-d file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sisi file
cp2k/cp2k-2023.1/data/DFTB/nonscc/sisi-d file
cp2k/cp2k-2023.1/data/DFTB/nonscc/smo file
cp2k/cp2k-2023.1/data/DFTB/nonscc/snb file
cp2k/cp2k-2023.1/data/DFTB/nonscc/ss file
cp2k/cp2k-2023.1/data/DFTB/scc directory
cp2k/cp2k-2023.1/data/DFTB/scc/cc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ch.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/cn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/co.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/cp.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/cs.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/czn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hh.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ho.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ho_modi.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hp.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hs.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/hzn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/nc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/nh.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/nn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/no.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/np.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ns.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/nzn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/oc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/oh.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/oh_modi.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/on.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/oo.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/oo_modi.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/op.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/os.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ozn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/pc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ph.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/pn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/po.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/pp.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ps.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/sc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/scc_parameter file
cp2k/cp2k-2023.1/data/DFTB/scc/sh.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/sn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/so.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/sp.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/ss.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/szn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/uff_table file
cp2k/cp2k-2023.1/data/DFTB/scc/znc.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/znh.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/znn.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/zno.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/zns.spl file
cp2k/cp2k-2023.1/data/DFTB/scc/znzn.spl file
cp2k/cp2k-2023.1/data/Fist directory
cp2k/cp2k-2023.1/data/Fist/UO2 directory
cp2k/cp2k-2023.1/data/Fist/UO2/Meis2.ffp file
cp2k/cp2k-2023.1/data/Fist/UO2/Meis2_k4.ffp file
cp2k/cp2k-2023.1/data/Fist/UO2/Morelon.ffp file
cp2k/cp2k-2023.1/data/Fist/UO2/UO2-cell_opt.inp file
cp2k/cp2k-2023.1/data/NequIP directory
cp2k/cp2k-2023.1/data/NequIP/water.pth file
cp2k/cp2k-2023.1/data/NNP directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/README.md file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-1/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-2/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-3/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-4/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-5/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-6/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-7/weights.008.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8 directory
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/input.nn file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/scaling.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.001.data file
cp2k/cp2k-2023.1/data/NNP/bulkH2O-jcp2020-cnnp/nnp-8/weights.008.data file
cp2k/cp2k-2023.1/data/xc_section directory
cp2k/cp2k-2023.1/data/xc_section/HF-3c.sec file
cp2k/cp2k-2023.1/data/xc_section/PBE.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF-cx.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF-cx0p.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF-optB88.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF-optPBE.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF1-C09.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF1.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF2-b86r.sec file
cp2k/cp2k-2023.1/data/xc_section/vdW-DF2.sec file
cp2k/cp2k-2023.1/data/xc_section/WB97X_2LP.sec file
cp2k/cp2k-2023.1/data/xc_section/WB97X_2TQZ.sec file
cp2k/cp2k-2023.1/exts directory
cp2k/cp2k-2023.1/exts/Makefile.inc file
cp2k/cp2k-2023.1/exts/README.md file
cp2k/cp2k-2023.1/exts/build_dbcsr directory
cp2k/cp2k-2023.1/exts/build_dbcsr/check_archives.py file
cp2k/cp2k-2023.1/exts/build_dbcsr/check_archives.py~ file
cp2k/cp2k-2023.1/exts/build_dbcsr/makedep.py file
cp2k/cp2k-2023.1/exts/build_dbcsr/makedep.py~ file
cp2k/cp2k-2023.1/exts/build_dbcsr/Makefile file
cp2k/cp2k-2023.1/exts/build_dbcsr/Makefile.r file
cp2k/cp2k-2023.1/exts/build_dbcsr/test_makedep.py file
cp2k/cp2k-2023.1/exts/build_dbcsr/test_makedep.py~ file
cp2k/cp2k-2023.1/exts/dbcsr directory
cp2k/cp2k-2023.1/exts/dbcsr/.ccls file
cp2k/cp2k-2023.1/exts/dbcsr/.clang-format file
cp2k/cp2k-2023.1/exts/dbcsr/.cmake-format.py file
cp2k/cp2k-2023.1/exts/dbcsr/.codecov.yml file
cp2k/cp2k-2023.1/exts/dbcsr/.flake8 file
cp2k/cp2k-2023.1/exts/dbcsr/.fortls file
cp2k/cp2k-2023.1/exts/dbcsr/.git-blame-ignore-revs file
cp2k/cp2k-2023.1/exts/dbcsr/AUTHORS file
cp2k/cp2k-2023.1/exts/dbcsr/CMakeLists.txt file
cp2k/cp2k-2023.1/exts/dbcsr/CONTRIBUTING.md file
cp2k/cp2k-2023.1/exts/dbcsr/DBCSR.md file
cp2k/cp2k-2023.1/exts/dbcsr/LICENSE file
cp2k/cp2k-2023.1/exts/dbcsr/README.md file
cp2k/cp2k-2023.1/exts/dbcsr/VERSION file
cp2k/cp2k-2023.1/exts/dbcsr/.ci directory
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch directory
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/cray.build.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/cray.test.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/gnu.build.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/gnu.test.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/intel.build.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/intel.test.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/Jenkinsfile file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/ocl.build.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.ci/daint.cscs.ch/ocl.test.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit directory
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/check_header.py file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/check_header.py~ file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/clang-format-fypp.sh file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers directory
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/c_cpp file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/fortran file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/fypp file
cp2k/cp2k-2023.1/exts/dbcsr/.pre-commit/headers/python file
cp2k/cp2k-2023.1/exts/dbcsr/cmake directory
cp2k/cp2k-2023.1/exts/dbcsr/cmake/CheckCompilerSupport.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/CheckFortranSourceRuns.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/CompilerConfiguration.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/CustomTargets.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/FindBLAS.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/FindLAPACK.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/fypp-sources.cmake file
cp2k/cp2k-2023.1/exts/dbcsr/cmake/GetGitRevisionDescription.cmake file
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cp2k/cp2k-2023.1/src/dbt directory
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cp2k/cp2k-2023.1/src/emd directory
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cp2k/cp2k-2023.1/src/eri_mme directory
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cp2k/cp2k-2023.1/src/eri_mme/PACKAGE file
cp2k/cp2k-2023.1/src/fm directory
cp2k/cp2k-2023.1/src/fm/cp_blacs_calls.F file
cp2k/cp2k-2023.1/src/fm/cp_blacs_env.F file
cp2k/cp2k-2023.1/src/fm/cp_cfm_basic_linalg.F file
cp2k/cp2k-2023.1/src/fm/cp_cfm_diag.F file
cp2k/cp2k-2023.1/src/fm/cp_cfm_types.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_basic_linalg.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_cholesky.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_diag.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_diag_utils.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_elpa.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_pool_types.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_struct.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_types.F file
cp2k/cp2k-2023.1/src/fm/cp_fm_vect.F file
cp2k/cp2k-2023.1/src/fm/cp_linked_list_fm.F file
cp2k/cp2k-2023.1/src/fm/PACKAGE file
cp2k/cp2k-2023.1/src/grid directory
cp2k/cp2k-2023.1/src/grid/grid_api.F file
cp2k/cp2k-2023.1/src/grid/grid_miniapp.c file
cp2k/cp2k-2023.1/src/grid/grid_replay.c file
cp2k/cp2k-2023.1/src/grid/grid_replay.h file
cp2k/cp2k-2023.1/src/grid/grid_task_list.c file
cp2k/cp2k-2023.1/src/grid/grid_task_list.h file
cp2k/cp2k-2023.1/src/grid/grid_unittest.c file
cp2k/cp2k-2023.1/src/grid/LICENSE file
cp2k/cp2k-2023.1/src/grid/Makefile file
cp2k/cp2k-2023.1/src/grid/PACKAGE file
cp2k/cp2k-2023.1/src/grid/README.md file
cp2k/cp2k-2023.1/src/grid/common directory
cp2k/cp2k-2023.1/src/grid/common/grid_basis_set.c file
cp2k/cp2k-2023.1/src/grid/common/grid_basis_set.h file
cp2k/cp2k-2023.1/src/grid/common/grid_common.h file
cp2k/cp2k-2023.1/src/grid/common/grid_constants.h file
cp2k/cp2k-2023.1/src/grid/common/grid_library.c file
cp2k/cp2k-2023.1/src/grid/common/grid_library.h file
cp2k/cp2k-2023.1/src/grid/common/grid_prepare_pab.h file
cp2k/cp2k-2023.1/src/grid/common/grid_process_vab.h file
cp2k/cp2k-2023.1/src/grid/common/grid_sphere_cache.c file
cp2k/cp2k-2023.1/src/grid/common/grid_sphere_cache.h file
cp2k/cp2k-2023.1/src/grid/common/PACKAGE file
cp2k/cp2k-2023.1/src/grid/cpu directory
cp2k/cp2k-2023.1/src/grid/cpu/coefficients.c file
cp2k/cp2k-2023.1/src/grid/cpu/coefficients.h file
cp2k/cp2k-2023.1/src/grid/cpu/collocation_integration.c file
cp2k/cp2k-2023.1/src/grid/cpu/collocation_integration.h file
cp2k/cp2k-2023.1/src/grid/cpu/cpu_private_header.h file
cp2k/cp2k-2023.1/src/grid/cpu/grid_collocate_dgemm.c file
cp2k/cp2k-2023.1/src/grid/cpu/grid_collocate_dgemm.h file
cp2k/cp2k-2023.1/src/grid/cpu/grid_context_cpu.c file
cp2k/cp2k-2023.1/src/grid/cpu/grid_context_cpu.h file
cp2k/cp2k-2023.1/src/grid/cpu/grid_cpu_task_list.h file
cp2k/cp2k-2023.1/src/grid/cpu/grid_integrate_dgemm.c file
cp2k/cp2k-2023.1/src/grid/cpu/grid_prepare_pab_dgemm.c file
cp2k/cp2k-2023.1/src/grid/cpu/grid_prepare_pab_dgemm.h file
cp2k/cp2k-2023.1/src/grid/cpu/non_orthorombic_corrections.c file
cp2k/cp2k-2023.1/src/grid/cpu/non_orthorombic_corrections.h file
cp2k/cp2k-2023.1/src/grid/cpu/PACKAGE file
cp2k/cp2k-2023.1/src/grid/cpu/tensor_local.c file
cp2k/cp2k-2023.1/src/grid/cpu/tensor_local.h file
cp2k/cp2k-2023.1/src/grid/cpu/utils.c file
cp2k/cp2k-2023.1/src/grid/cpu/utils.h file
cp2k/cp2k-2023.1/src/grid/gpu directory
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_collint.h file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_collocate.cu file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_collocate.h file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_integrate.cu file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_integrate.h file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_task_list.cu file
cp2k/cp2k-2023.1/src/grid/gpu/grid_gpu_task_list.h file
cp2k/cp2k-2023.1/src/grid/gpu/PACKAGE file
cp2k/cp2k-2023.1/src/grid/hip directory
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_collocate.cu file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_context.cu file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_context.h file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_integrate.cu file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_internal_header.h file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_prepare_pab.h file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_process_vab.h file
cp2k/cp2k-2023.1/src/grid/hip/grid_hip_task_list.h file
cp2k/cp2k-2023.1/src/grid/hip/PACKAGE file
cp2k/cp2k-2023.1/src/grid/ref directory
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_collint.h file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_collocate.c file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_collocate.h file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_integrate.c file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_integrate.h file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_prepare_pab.c file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_prepare_pab.h file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_task_list.c file
cp2k/cp2k-2023.1/src/grid/ref/grid_ref_task_list.h file
cp2k/cp2k-2023.1/src/grid/ref/PACKAGE file
cp2k/cp2k-2023.1/src/grid/sample_tasks directory
cp2k/cp2k-2023.1/src/grid/sample_tasks/general_density.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/general_overflow.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/general_subpatch0.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/general_subpatch16.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/general_tau.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_density_l0000.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_density_l0122.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_density_l2200.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_density_l3300.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_density_l3333.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_non_periodic.task file
cp2k/cp2k-2023.1/src/grid/sample_tasks/ortho_tau.task file
cp2k/cp2k-2023.1/src/hfxbase directory
cp2k/cp2k-2023.1/src/hfxbase/hfx_compression_core_methods.F file
cp2k/cp2k-2023.1/src/hfxbase/hfx_contract_block.F file
cp2k/cp2k-2023.1/src/hfxbase/hfx_contraction_methods.F file
cp2k/cp2k-2023.1/src/hfxbase/PACKAGE file
cp2k/cp2k-2023.1/src/input directory
cp2k/cp2k-2023.1/src/input/cp_linked_list_input.F file
cp2k/cp2k-2023.1/src/input/cp_output_handling.F file
cp2k/cp2k-2023.1/src/input/cp_parser_buffer_types.F file
cp2k/cp2k-2023.1/src/input/cp_parser_ilist_methods.F file
cp2k/cp2k-2023.1/src/input/cp_parser_ilist_types.F file
cp2k/cp2k-2023.1/src/input/cp_parser_inpp_methods.F file
cp2k/cp2k-2023.1/src/input/cp_parser_inpp_types.F file
cp2k/cp2k-2023.1/src/input/cp_parser_methods.F file
cp2k/cp2k-2023.1/src/input/cp_parser_status_types.F file
cp2k/cp2k-2023.1/src/input/cp_parser_types.F file
cp2k/cp2k-2023.1/src/input/input_enumeration_types.F file
cp2k/cp2k-2023.1/src/input/input_keyword_types.F file
cp2k/cp2k-2023.1/src/input/input_parsing.F file
cp2k/cp2k-2023.1/src/input/input_section_types.F file
cp2k/cp2k-2023.1/src/input/input_val_types.F file
cp2k/cp2k-2023.1/src/input/PACKAGE file
cp2k/cp2k-2023.1/src/metadyn_tools directory
cp2k/cp2k-2023.1/src/metadyn_tools/graph.F file
cp2k/cp2k-2023.1/src/metadyn_tools/graph_methods.F file
cp2k/cp2k-2023.1/src/metadyn_tools/graph_utils.F file
cp2k/cp2k-2023.1/src/metadyn_tools/PACKAGE file
cp2k/cp2k-2023.1/src/minimax directory
cp2k/cp2k-2023.1/src/minimax/minimax_exp.F file
cp2k/cp2k-2023.1/src/minimax/minimax_exp_gw.F file
cp2k/cp2k-2023.1/src/minimax/minimax_exp_k15.F file
cp2k/cp2k-2023.1/src/minimax/minimax_exp_k53.F file
cp2k/cp2k-2023.1/src/minimax/minimax_rpa.F file
cp2k/cp2k-2023.1/src/minimax/PACKAGE file
cp2k/cp2k-2023.1/src/motion directory
cp2k/cp2k-2023.1/src/motion/averages_types.F file
cp2k/cp2k-2023.1/src/motion/bfgs_optimizer.F file
cp2k/cp2k-2023.1/src/motion/cell_opt.F file
cp2k/cp2k-2023.1/src/motion/cell_opt_types.F file
cp2k/cp2k-2023.1/src/motion/cell_opt_utils.F file
cp2k/cp2k-2023.1/src/motion/cg_optimizer.F file
cp2k/cp2k-2023.1/src/motion/cg_utils.F file
cp2k/cp2k-2023.1/src/motion/cp_lbfgs.F file
cp2k/cp2k-2023.1/src/motion/cp_lbfgs_geo.F file
cp2k/cp2k-2023.1/src/motion/cp_lbfgs_optimizer_gopt.F file
cp2k/cp2k-2023.1/src/motion/dimer_methods.F file
cp2k/cp2k-2023.1/src/motion/dimer_types.F file
cp2k/cp2k-2023.1/src/motion/dimer_utils.F file
cp2k/cp2k-2023.1/src/motion/dumpdcd.F file
cp2k/cp2k-2023.1/src/motion/free_energy_methods.F file
cp2k/cp2k-2023.1/src/motion/geo_opt.F file
cp2k/cp2k-2023.1/src/motion/glbopt_callback.F file
cp2k/cp2k-2023.1/src/motion/gopt_f77_methods.F file
cp2k/cp2k-2023.1/src/motion/gopt_f77_methods.fypp file
cp2k/cp2k-2023.1/src/motion/gopt_f_methods.F file
cp2k/cp2k-2023.1/src/motion/gopt_f_types.F file
cp2k/cp2k-2023.1/src/motion/gopt_param_types.F file
cp2k/cp2k-2023.1/src/motion/helium_common.F file
cp2k/cp2k-2023.1/src/motion/helium_interactions.F file
cp2k/cp2k-2023.1/src/motion/helium_io.F file
cp2k/cp2k-2023.1/src/motion/helium_methods.F file
cp2k/cp2k-2023.1/src/motion/helium_sampling.F file
cp2k/cp2k-2023.1/src/motion/helium_types.F file
cp2k/cp2k-2023.1/src/motion/helium_worm.F file
cp2k/cp2k-2023.1/src/motion/input_cp2k_md.F file
cp2k/cp2k-2023.1/src/motion/input_cp2k_restarts.F file
cp2k/cp2k-2023.1/src/motion/input_cp2k_vib.F file
cp2k/cp2k-2023.1/src/motion/integrator.F file
cp2k/cp2k-2023.1/src/motion/integrator_utils.F file
cp2k/cp2k-2023.1/src/motion/md_conserved_quantities.F file
cp2k/cp2k-2023.1/src/motion/md_ener_types.F file
cp2k/cp2k-2023.1/src/motion/md_energies.F file
cp2k/cp2k-2023.1/src/motion/md_environment_types.F file
cp2k/cp2k-2023.1/src/motion/md_run.F file
cp2k/cp2k-2023.1/src/motion/md_util.F file
cp2k/cp2k-2023.1/src/motion/md_vel_utils.F file
cp2k/cp2k-2023.1/src/motion/mdctrl_methods.F file
cp2k/cp2k-2023.1/src/motion/neb_io.F file
cp2k/cp2k-2023.1/src/motion/neb_md_utils.F file
cp2k/cp2k-2023.1/src/motion/neb_methods.F file
cp2k/cp2k-2023.1/src/motion/neb_opt_utils.F file
cp2k/cp2k-2023.1/src/motion/neb_types.F file
cp2k/cp2k-2023.1/src/motion/neb_utils.F file
cp2k/cp2k-2023.1/src/motion/PACKAGE file
cp2k/cp2k-2023.1/src/motion/pint_gle.F file
cp2k/cp2k-2023.1/src/motion/pint_io.F file
cp2k/cp2k-2023.1/src/motion/pint_methods.F file
cp2k/cp2k-2023.1/src/motion/pint_normalmode.F file
cp2k/cp2k-2023.1/src/motion/pint_piglet.F file
cp2k/cp2k-2023.1/src/motion/pint_pile.F file
cp2k/cp2k-2023.1/src/motion/pint_public.F file
cp2k/cp2k-2023.1/src/motion/pint_qtb.F file
cp2k/cp2k-2023.1/src/motion/pint_staging.F file
cp2k/cp2k-2023.1/src/motion/pint_transformations.F file
cp2k/cp2k-2023.1/src/motion/pint_types.F file
cp2k/cp2k-2023.1/src/motion/reftraj_types.F file
cp2k/cp2k-2023.1/src/motion/reftraj_util.F file
cp2k/cp2k-2023.1/src/motion/rt_propagation.F file
cp2k/cp2k-2023.1/src/motion/shell_opt.F file
cp2k/cp2k-2023.1/src/motion/simpar_methods.F file
cp2k/cp2k-2023.1/src/motion/space_groups.F file
cp2k/cp2k-2023.1/src/motion/space_groups_types.F file
cp2k/cp2k-2023.1/src/motion/thermal_region_types.F file
cp2k/cp2k-2023.1/src/motion/thermal_region_utils.F file
cp2k/cp2k-2023.1/src/motion/velocity_verlet_control.F file
cp2k/cp2k-2023.1/src/motion/vibrational_analysis.F file
cp2k/cp2k-2023.1/src/motion/wiener_process.F file
cp2k/cp2k-2023.1/src/motion/xyz2dcd.F file
cp2k/cp2k-2023.1/src/motion/mc directory
cp2k/cp2k-2023.1/src/motion/mc/mc_control.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_coordinates.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_ensembles.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_environment_types.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_ge_moves.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_misc.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_move_control.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_moves.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_run.F file
cp2k/cp2k-2023.1/src/motion/mc/mc_types.F file
cp2k/cp2k-2023.1/src/motion/mc/PACKAGE file
cp2k/cp2k-2023.1/src/motion/mc/tamc_run.F file
cp2k/cp2k-2023.1/src/motion/thermostat directory
cp2k/cp2k-2023.1/src/motion/thermostat/al_system_dynamics.F file
cp2k/cp2k-2023.1/src/motion/thermostat/al_system_init.F file
cp2k/cp2k-2023.1/src/motion/thermostat/al_system_mapping.F file
cp2k/cp2k-2023.1/src/motion/thermostat/barostat_types.F file
cp2k/cp2k-2023.1/src/motion/thermostat/barostat_utils.F file
cp2k/cp2k-2023.1/src/motion/thermostat/csvr_system_dynamics.F file
cp2k/cp2k-2023.1/src/motion/thermostat/csvr_system_init.F file
cp2k/cp2k-2023.1/src/motion/thermostat/csvr_system_mapping.F file
cp2k/cp2k-2023.1/src/motion/thermostat/extended_system_dynamics.F file
cp2k/cp2k-2023.1/src/motion/thermostat/extended_system_init.F file
cp2k/cp2k-2023.1/src/motion/thermostat/extended_system_mapping.F file
cp2k/cp2k-2023.1/src/motion/thermostat/gle_system_dynamics.F file
cp2k/cp2k-2023.1/src/motion/thermostat/input_cp2k_barostats.F file
cp2k/cp2k-2023.1/src/motion/thermostat/PACKAGE file
cp2k/cp2k-2023.1/src/motion/thermostat/thermostat_mapping.F file
cp2k/cp2k-2023.1/src/motion/thermostat/thermostat_methods.F file
cp2k/cp2k-2023.1/src/motion/thermostat/thermostat_types.F file
cp2k/cp2k-2023.1/src/motion/thermostat/thermostat_utils.F file
cp2k/cp2k-2023.1/src/mpiwrap directory
cp2k/cp2k-2023.1/src/mpiwrap/message_passing.F file
cp2k/cp2k-2023.1/src/mpiwrap/message_passing.fypp file
cp2k/cp2k-2023.1/src/mpiwrap/PACKAGE file
cp2k/cp2k-2023.1/src/offload directory
cp2k/cp2k-2023.1/src/offload/LICENSE file
cp2k/cp2k-2023.1/src/offload/offload_api.F file
cp2k/cp2k-2023.1/src/offload/offload_buffer.c file
cp2k/cp2k-2023.1/src/offload/offload_buffer.h file
cp2k/cp2k-2023.1/src/offload/offload_fft.h file
cp2k/cp2k-2023.1/src/offload/offload_library.c file
cp2k/cp2k-2023.1/src/offload/offload_library.h file
cp2k/cp2k-2023.1/src/offload/offload_runtime.h file
cp2k/cp2k-2023.1/src/offload/PACKAGE file
cp2k/cp2k-2023.1/src/pw directory
cp2k/cp2k-2023.1/src/pw/cp_linked_list_pw.F file
cp2k/cp2k-2023.1/src/pw/cube_utils.F file
cp2k/cp2k-2023.1/src/pw/dct.F file
cp2k/cp2k-2023.1/src/pw/dg_rho0_types.F file
cp2k/cp2k-2023.1/src/pw/dg_types.F file
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cp2k/cp2k-2023.1/src/pw/dielectric_methods.F file
cp2k/cp2k-2023.1/src/pw/dielectric_types.F file
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cp2k/cp2k-2023.1/src/pw/dirichlet_bc_types.F file
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cp2k/cp2k-2023.1/src/pw/fft_tools.F file
cp2k/cp2k-2023.1/src/pw/lazy.F file
cp2k/cp2k-2023.1/src/pw/mt_util.F file
cp2k/cp2k-2023.1/src/pw/PACKAGE file
cp2k/cp2k-2023.1/src/pw/ps_implicit_methods.F file
cp2k/cp2k-2023.1/src/pw/ps_implicit_types.F file
cp2k/cp2k-2023.1/src/pw/ps_wavelet_base.F file
cp2k/cp2k-2023.1/src/pw/ps_wavelet_fft3d.F file
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cp2k/cp2k-2023.1/src/pw/ps_wavelet_util.F file
cp2k/cp2k-2023.1/src/pw/pw_copy_all.F file
cp2k/cp2k-2023.1/src/pw/pw_fpga.F file
cp2k/cp2k-2023.1/src/pw/pw_gpu.F file
cp2k/cp2k-2023.1/src/pw/pw_grid_info.F file
cp2k/cp2k-2023.1/src/pw/pw_grid_types.F file
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cp2k/cp2k-2023.1/src/pw/pw_methods.F file
cp2k/cp2k-2023.1/src/pw/pw_poisson_methods.F file
cp2k/cp2k-2023.1/src/pw/pw_poisson_types.F file
cp2k/cp2k-2023.1/src/pw/pw_pool_types.F file
cp2k/cp2k-2023.1/src/pw/pw_spline_utils.F file
cp2k/cp2k-2023.1/src/pw/pw_types.F file
cp2k/cp2k-2023.1/src/pw/realspace_grid_cube.F file
cp2k/cp2k-2023.1/src/pw/realspace_grid_types.F file
cp2k/cp2k-2023.1/src/pw/rs_methods.F file
cp2k/cp2k-2023.1/src/pw/fft directory
cp2k/cp2k-2023.1/src/pw/fft/fft_kinds.F file
cp2k/cp2k-2023.1/src/pw/fft/fft_lib.F file
cp2k/cp2k-2023.1/src/pw/fft/fft_plan.F file
cp2k/cp2k-2023.1/src/pw/fft/fftsg_lib.F file
cp2k/cp2k-2023.1/src/pw/fft/fftw3_lib.F file
cp2k/cp2k-2023.1/src/pw/fft/mltfftsg_tools.F file
cp2k/cp2k-2023.1/src/pw/fft/PACKAGE file
cp2k/cp2k-2023.1/src/pw/fpga directory
cp2k/cp2k-2023.1/src/pw/fpga/fft_fpga.c file
cp2k/cp2k-2023.1/src/pw/fpga/fft_fpga.h file
cp2k/cp2k-2023.1/src/pw/fpga/opencl_utils.c file
cp2k/cp2k-2023.1/src/pw/fpga/opencl_utils.h file
cp2k/cp2k-2023.1/src/pw/fpga/PACKAGE file
cp2k/cp2k-2023.1/src/pw/fpga/README.md file
cp2k/cp2k-2023.1/src/pw/gpu directory
cp2k/cp2k-2023.1/src/pw/gpu/PACKAGE file
cp2k/cp2k-2023.1/src/pw/gpu/pw_gpu_internal.c file
cp2k/cp2k-2023.1/src/pw/gpu/pw_gpu_kernels.cu file
cp2k/cp2k-2023.1/src/pw/gpu/pw_gpu_kernels.h file
cp2k/cp2k-2023.1/src/pw_env directory
cp2k/cp2k-2023.1/src/pw_env/cp_spline_utils.F file
cp2k/cp2k-2023.1/src/pw_env/gaussian_gridlevels.F file
cp2k/cp2k-2023.1/src/pw_env/PACKAGE file
cp2k/cp2k-2023.1/src/pw_env/pw_env_types.F file
cp2k/cp2k-2023.1/src/pw_env/rs_pw_interface.F file
cp2k/cp2k-2023.1/src/shg_int directory
cp2k/cp2k-2023.1/src/shg_int/constants_operator.F file
cp2k/cp2k-2023.1/src/shg_int/construct_shg.F file
cp2k/cp2k-2023.1/src/shg_int/generic_shg_integrals.F file
cp2k/cp2k-2023.1/src/shg_int/generic_shg_integrals_init.F file
cp2k/cp2k-2023.1/src/shg_int/PACKAGE file
cp2k/cp2k-2023.1/src/shg_int/s_contract_shg.F file
cp2k/cp2k-2023.1/src/start directory
cp2k/cp2k-2023.1/src/start/cp2k.F file
cp2k/cp2k-2023.1/src/start/cp2k_runs.F file
cp2k/cp2k-2023.1/src/start/cp2k_shell.F file
cp2k/cp2k-2023.1/src/start/input_cp2k.F file
cp2k/cp2k-2023.1/src/start/input_cp2k_motion.F file
cp2k/cp2k-2023.1/src/start/libcp2k.F file
cp2k/cp2k-2023.1/src/start/libcp2k.h file
cp2k/cp2k-2023.1/src/start/libcp2k_unittest.c file
cp2k/cp2k-2023.1/src/start/PACKAGE file
cp2k/cp2k-2023.1/src/start/python directory
cp2k/cp2k-2023.1/src/start/python/cp2k.pyx file
cp2k/cp2k-2023.1/src/start/python/README.md file
cp2k/cp2k-2023.1/src/start/python/sample_force_env.py file
cp2k/cp2k-2023.1/src/start/python/sample_force_env.py~ file
cp2k/cp2k-2023.1/src/start/python/setup.py file
cp2k/cp2k-2023.1/src/start/python/setup.py~ file
cp2k/cp2k-2023.1/src/start/python/test directory
cp2k/cp2k-2023.1/src/start/python/test/test_force_env.py file
cp2k/cp2k-2023.1/src/start/python/test/test_force_env.py~ file
cp2k/cp2k-2023.1/src/start/python/test/test_standalone.py file
cp2k/cp2k-2023.1/src/start/python/test/test_standalone.py~ file
cp2k/cp2k-2023.1/src/subsys directory
cp2k/cp2k-2023.1/src/subsys/atomic_kind_list_types.F file
cp2k/cp2k-2023.1/src/subsys/atomic_kind_types.F file
cp2k/cp2k-2023.1/src/subsys/atprop_types.F file
cp2k/cp2k-2023.1/src/subsys/cell_types.F file
cp2k/cp2k-2023.1/src/subsys/colvar_types.F file
cp2k/cp2k-2023.1/src/subsys/cp_subsys_types.F file
cp2k/cp2k-2023.1/src/subsys/damping_dipole_types.F file
cp2k/cp2k-2023.1/src/subsys/external_potential_types.F file
cp2k/cp2k-2023.1/src/subsys/force_field_kind_types.F file
cp2k/cp2k-2023.1/src/subsys/molecule_kind_list_types.F file
cp2k/cp2k-2023.1/src/subsys/molecule_kind_types.F file
cp2k/cp2k-2023.1/src/subsys/molecule_list_types.F file
cp2k/cp2k-2023.1/src/subsys/molecule_types.F file
cp2k/cp2k-2023.1/src/subsys/multipole_types.F file
cp2k/cp2k-2023.1/src/subsys/PACKAGE file
cp2k/cp2k-2023.1/src/subsys/particle_list_types.F file
cp2k/cp2k-2023.1/src/subsys/particle_types.F file
cp2k/cp2k-2023.1/src/subsys/shell_potential_types.F file
cp2k/cp2k-2023.1/src/subsys/subsys_list.fypp file
cp2k/cp2k-2023.1/src/subsys/virial_types.F file
cp2k/cp2k-2023.1/src/swarm directory
cp2k/cp2k-2023.1/src/swarm/glbopt_history.F file
cp2k/cp2k-2023.1/src/swarm/glbopt_input.F file
cp2k/cp2k-2023.1/src/swarm/glbopt_master.F file
cp2k/cp2k-2023.1/src/swarm/glbopt_mincrawl.F file
cp2k/cp2k-2023.1/src/swarm/glbopt_minhop.F file
cp2k/cp2k-2023.1/src/swarm/glbopt_worker.F file
cp2k/cp2k-2023.1/src/swarm/PACKAGE file
cp2k/cp2k-2023.1/src/swarm/swarm.F file
cp2k/cp2k-2023.1/src/swarm/swarm_input.F file
cp2k/cp2k-2023.1/src/swarm/swarm_master.F file
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cp2k/cp2k-2023.1/src/swarm/swarm_mpi.F file
cp2k/cp2k-2023.1/src/swarm/swarm_worker.F file
cp2k/cp2k-2023.1/src/tmc directory
cp2k/cp2k-2023.1/src/tmc/input_cp2k_tmc.F file
cp2k/cp2k-2023.1/src/tmc/PACKAGE file
cp2k/cp2k-2023.1/src/tmc/tmc_analysis.F file
cp2k/cp2k-2023.1/src/tmc/tmc_analysis_types.F file
cp2k/cp2k-2023.1/src/tmc/tmc_calculations.F file
cp2k/cp2k-2023.1/src/tmc/tmc_cancelation.F file
cp2k/cp2k-2023.1/src/tmc/tmc_dot_tree.F file
cp2k/cp2k-2023.1/src/tmc/tmc_file_io.F file
cp2k/cp2k-2023.1/src/tmc/tmc_master.F file
cp2k/cp2k-2023.1/src/tmc/tmc_messages.F file
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cp2k/cp2k-2023.1/src/tmc/tmc_utils.F file
cp2k/cp2k-2023.1/src/tmc/tmc_worker.F file
cp2k/cp2k-2023.1/src/xc directory
cp2k/cp2k-2023.1/src/xc/cp_linked_list_xc_deriv.F file
cp2k/cp2k-2023.1/src/xc/PACKAGE file
cp2k/cp2k-2023.1/src/xc/xc.F file
cp2k/cp2k-2023.1/src/xc/xc.fypp file
cp2k/cp2k-2023.1/src/xc/xc_atom.F file
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cp2k/cp2k-2023.1/src/xc/xc_cs1.F file
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cp2k/cp2k-2023.1/src/xc/xc_perdew_wang.F file
cp2k/cp2k-2023.1/src/xc/xc_perdew_wang.fypp file
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cp2k/cp2k-2023.1/src/xc/xc_util.F file
cp2k/cp2k-2023.1/src/xc/xc_vwn.F file
cp2k/cp2k-2023.1/src/xc/xc_xalpha.F file
cp2k/cp2k-2023.1/src/xc/xc_xbecke88.F file
cp2k/cp2k-2023.1/src/xc/xc_xbecke88_long_range.F file
cp2k/cp2k-2023.1/src/xc/xc_xbecke88_lr_adiabatic.F file
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cp2k/cp2k-2023.1/src/xc/xc_xpbe_hole_t_c_lr.F file
cp2k/cp2k-2023.1/src/xc/xc_xwpbe.F file
cp2k/cp2k-2023.1/tests directory
cp2k/cp2k-2023.1/tests/README.md file
cp2k/cp2k-2023.1/tests/TEST_DIRS file
cp2k/cp2k-2023.1/tests/TEST_TYPES file
cp2k/cp2k-2023.1/tests/ATOM directory
cp2k/cp2k-2023.1/tests/ATOM/regtest-1 directory
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cp2k/cp2k-2023.1/tests/ATOM/regtest-2 directory
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/C.blyp-hgh.UPF file
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/C_basis1.inp file
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/C_grb2.inp file
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/ecp3.inp file
cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/H-B3LYP-q1.inp file
cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/Li_NLCC.inp file
cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/O-B97-q6.inp file
cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/O-PBE0-q6.inp file
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/TEST_FILES file
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cp2k/cp2k-2023.1/tests/ATOM/regtest-pseudo/upf2.inp file
cp2k/cp2k-2023.1/tests/DFTB directory
cp2k/cp2k-2023.1/tests/DFTB/regtest-debug directory
cp2k/cp2k-2023.1/tests/DFTB/regtest-debug/ch2o_t01.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-debug/TEST_FILES file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc directory
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cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/ch2o-3.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/ch2o-r.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/ch2o_atprop.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/co2_1.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/co2_2.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/co2_3.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/MoS.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/MoS_atprop.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/n2.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/s2.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-nonscc/TEST_FILES file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc directory
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/c_kp1.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/ch2o.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/co.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/fa2_atprop.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/fa_atprop.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/H+.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o-1.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o-7.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_atprop.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_disp1.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_disp3.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_emd.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_hb_corr.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_hb_corr_1.inp file
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_md.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/h2o_rtp.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/test-lsd.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc/TEST_FILES file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2 directory
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cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/base1.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/base2.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/base3.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/str1.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/str2.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/str3.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-scc-2/TEST_FILES file
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw directory
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw/tb_d2.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw/tb_d3.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw/tb_d3bj.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw/tb_uff.inp file
cp2k/cp2k-2023.1/tests/DFTB/regtest-vdw/TEST_FILES file
cp2k/cp2k-2023.1/tests/FARMING directory
cp2k/cp2k-2023.1/tests/FARMING/water.pot file
cp2k/cp2k-2023.1/tests/FARMING/water_1.pdb file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-1.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-2.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-3.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-4.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-5.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-6.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-7.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-8.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/farming-9.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-1 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-1/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-2 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-2/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-3 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-3/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-4 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-4/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-5 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-5/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-6 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-6/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-7 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-7/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-8 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-8/water.inp file
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-9 directory
cp2k/cp2k-2023.1/tests/FARMING/regtest-1/dir-9/water.inp file
cp2k/cp2k-2023.1/tests/FE directory
cp2k/cp2k-2023.1/tests/FE/regtest-1 directory
cp2k/cp2k-2023.1/tests/FE/regtest-1/ala.pdb file
cp2k/cp2k-2023.1/tests/FE/regtest-1/ala.pot file
cp2k/cp2k-2023.1/tests/FE/regtest-1/ala.psf file
cp2k/cp2k-2023.1/tests/FE/regtest-1/full.pdb file
cp2k/cp2k-2023.1/tests/FE/regtest-1/ser.pdb file
cp2k/cp2k-2023.1/tests/FE/regtest-1/ser.pot file
cp2k/cp2k-2023.1/tests/FE/regtest-1/ser.psf file
cp2k/cp2k-2023.1/tests/FE/regtest-1/Solv_alch_chng.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-1/Solv_alch_chng_dist.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-1/Solv_alch_chng_simpl.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/FE/regtest-2 directory
cp2k/cp2k-2023.1/tests/FE/regtest-2/Solv_alch_chng.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-2/TEST_FILES file
cp2k/cp2k-2023.1/tests/FE/regtest-3 directory
cp2k/cp2k-2023.1/tests/FE/regtest-3/ala_s.pdb file
cp2k/cp2k-2023.1/tests/FE/regtest-3/ala_s.pot file
cp2k/cp2k-2023.1/tests/FE/regtest-3/ala_s.psf file
cp2k/cp2k-2023.1/tests/FE/regtest-3/ser_s.pdb file
cp2k/cp2k-2023.1/tests/FE/regtest-3/ser_s.pot file
cp2k/cp2k-2023.1/tests/FE/regtest-3/ser_s.psf file
cp2k/cp2k-2023.1/tests/FE/regtest-3/Solv_alch_chng.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-3/Solv_alch_chng_res.inp file
cp2k/cp2k-2023.1/tests/FE/regtest-3/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist directory
cp2k/cp2k-2023.1/tests/Fist/aala.inp file
cp2k/cp2k-2023.1/tests/Fist/al2o3.inp file
cp2k/cp2k-2023.1/tests/Fist/al2o3_rhombo.inp file
cp2k/cp2k-2023.1/tests/Fist/argon.inp file
cp2k/cp2k-2023.1/tests/Fist/argon_npt.inp file
cp2k/cp2k-2023.1/tests/Fist/butane.inp file
cp2k/cp2k-2023.1/tests/Fist/C11H24.inp file
cp2k/cp2k-2023.1/tests/Fist/deca_ala.inp file
cp2k/cp2k-2023.1/tests/Fist/ethene.inp file
cp2k/cp2k-2023.1/tests/Fist/glyala_wat.inp file
cp2k/cp2k-2023.1/tests/Fist/H2O-32_ewald.inp file
cp2k/cp2k-2023.1/tests/Fist/H2O-32_NPT.inp file
cp2k/cp2k-2023.1/tests/Fist/H2O-32_PME.inp file
cp2k/cp2k-2023.1/tests/Fist/H2O-32_SPME.inp file
cp2k/cp2k-2023.1/tests/Fist/pot_input.inp file
cp2k/cp2k-2023.1/tests/Fist/water.inp file
cp2k/cp2k-2023.1/tests/Fist/water3.inp file
cp2k/cp2k-2023.1/tests/Fist/water512.inp file
cp2k/cp2k-2023.1/tests/Fist/water8192.inp file
cp2k/cp2k-2023.1/tests/Fist/water_1.inp file
cp2k/cp2k-2023.1/tests/Fist/water_2.inp file
cp2k/cp2k-2023.1/tests/Fist/water_IPBV.inp file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB directory
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/Ag.pot file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/Au.pot file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/CU.pot file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/Pt.pot file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/PtAg.pot file
cp2k/cp2k-2023.1/tests/Fist/EAM_LIB/README.md file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/argon.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/argon_muc-r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/argon_muc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/argon_npt.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/gmax.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/pot_bend.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/pot_input.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/pot_onfo.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/pot_tor.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/pot_ub.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/Si_1000.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-1/TEST_FILES file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/deca_ala_intern.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/deca_ala_reftraj.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/h2.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/multi_frag_check.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/TEST_FILES file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/water_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/water_3_dist.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/water_3_g3x3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/water_hbonds_dist.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-2/water_intern.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/deca_ala_md_section.txt file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/deca_ala_mm_section.txt file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/deca_ala_subsys_section.txt file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/H+.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/h2o-32-g3x3-mult.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_ch_dip.dbg_f_rec.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_ch_dip_qu.dbg_f.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_ch_qu.dbg_f_rec.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_charge.dbg_f.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_charge3.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_charge_dipole.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_charge_quadrupole.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_dipole.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_dipole_quadrupole.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/multipole_quadrupole.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/TNF2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-3/TNF2_OPLS.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/argon_atprop.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/deca_ala_noavg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_ch_dip.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_ch_dip_qu.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_ch_qu.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_charge.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_f.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dip_qu.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dipole.dbg_f.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_real.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dipole.dbg_f_rec.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_dipole.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_real.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_f_rec.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/multipole_quadrupole.dbg_st.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_atprop_ewald.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_atprop_pme.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_atprop_spme.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_charge_array.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_charge_array_ewald.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_charge_array_pme.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_charge_no_array.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-1-4/water_charge_no_array_pme.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-10/2gly_mtd_dprmsd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/2gly_mtd_rp_dp_rmsd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/2gly_mtd_rprmsd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/ar3_angvel_zero_000.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/ar3_angvel_zero_001.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/ar3_angvel_zero_002.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/c60_meta_lagr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/c60_pl_pl_angl1_restr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/c60_pl_pl_angl2_restr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/nh3-meta-0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/nh3-meta-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/nh3-meta-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/nh3-meta-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/nh3-meta-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/water_2_angvel_zero_000.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/water_2_angvel_zero_001.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-10/water_2_angvel_zero_002.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-11/file0.inc file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/file1.inc file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/file2.inc file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS1_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS2_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_CSVR_gen_noCNS3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS1_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/H2O-32_NVT_NOSE_gen_noCNS2_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-11/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-12 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-12/acn-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/argon_opt_cell.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/argon_opt_cell_ks.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/argon_opt_cell_md.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/bonded-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/bonded-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/bonded-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/ch4legendre.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/ethene_colv3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-constr_1_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-fixd-rest-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-fixd-rest.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-restraint_1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-restraint_1_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2O-restraint_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2OFe-5_75-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2OFe-5_75-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/H2OFe-5_75-5.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-12/interface-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/interface.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/mfi.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/mfi_geo.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/mfi_geo2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/mfi_geo3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_4x6_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_4x6_fixd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_fixd_x.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_fixd_xy.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_fixd_y.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_fixd_z.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nh3_r4x6_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nptf_ortho.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/nptf_ortho_screen.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/Si_tersoff.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/test_pair.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/test_ub1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/test_ub2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water32_hbonds_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water32_hbonds_4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_2_restr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_inter.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_inter2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_mix.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_dist_startC.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_g3x3_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_g3x3_fxd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_3_rg3x3_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-12/water_massive.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-13/check_ex_14.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/H2O2_auto_excl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/H2O2_topo_excl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/pc-222.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/Pt_1H2O_eam_tersoff.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/SF6_auto_excl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/SF6_topo_excl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/si_muc_cell_opt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/test_ex_14.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-13/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-14 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-14/11_exvdw_11_exei.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-14/11_exvdw_12_exei.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-14/12_exvdw_12_exei.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-15 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-15/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-16 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-16/test_npt_ia.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-2 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-2/H2O-32_SPME.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-2/H2O-32_SPME_avg2.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-2/H2O-32_SPME_fixed_cross_clv.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-2/nacl_wat.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-2/TEST_FILES file
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cp2k/cp2k-2023.1/tests/Fist/regtest-2/water_IPBV_flex.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-3 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-3/2d_pot.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-3/ace_ala_nme-ambconn.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-3/al2o3-res.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-3/flibe_nopol.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-3/silicon_cluster_4.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-3/TEST_FILES file
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cp2k/cp2k-2023.1/tests/Fist/regtest-3/water_2_TS_CG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/acn_respa.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/ethene_colv0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/ethene_colv1.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/ethene_colv2_npt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/gly_amber.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/H2O-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/H2O-2-mul0.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/h2o2_amber.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/mol_amber.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/nh3_bfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/nh3_bfgs_r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/nh3_wat-restraint-fixd-3.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-4/pentadiene.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-4/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-5 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-5/acn-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/arginine.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-5/arginine_crossC.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/argon_GENPOT.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/argon_GENPOT_fcc-ql.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-5/JAC.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/JAC_gen.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/JAC_us.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/liquid.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/phenobenz.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/wat125.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/wat125_Tanneal.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-5/water_reord.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5/water_tip4p.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib directory
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/ethene-vib-mode-sel-int.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_geoopt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_bfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_bfgs2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_inv_atoms.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/N3dye_vib_restart_vec4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_freq.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_freq_freeze.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_freq_norot.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_md_vib_init.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_mode_sel.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-5-vib/wat_mode_sel_range.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-6/argon_ext.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/C_tersoff.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/cf_genpot.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/cf_genpot_debug.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/cubane_0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/cubane_15.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/ethene_colv1_g.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/ethene_colv2_g.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/extern_pot-test-01.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-6/extern_pot-test-03.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/H2O-32_PME_distr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/JAC_distr.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/NaCl_fe.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/nh3-meta-1_g.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Pair_CGO-CGO.table file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Pair_CGO-RES.table file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Pair_none.table file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Pair_RES-RES.table file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Si_tersoff.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Si_tersoff_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Si_tersoff_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/Si_tersoff_rcut.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/siepmann_sprik_fcc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/siepmann_sprik_H3O.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/siepmann_sprik_O.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/siepmann_sprik_OH.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/siepmann_sprik_top.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/SiH_tersoff.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/tabpot_cgo-cgo.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/tabpot_cgo-res.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/tabpot_res-res.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/tabpot_total.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/uo2_buckmorse_nve.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_ddist.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_ddist_g.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_dist_centers.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_dist_centers2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_dist_centers3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_dist_g.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-6/water_3_dist_xyz.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/pmeis_forcefield.inc file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/pmeis_zbluo_forcefield.inc file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-conn_user_nvt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-coord-0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-coord-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-coord-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-coord-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-2x2x2-coord-scaled-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-4x4x4-autofit.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-4x4x4-core-forces.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-4x4x4-core-shell-debug.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/UO2-4x4x4-shell-forces.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt_0.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt_1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_nvt_4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_2res.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_5.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npe_6.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npt300.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npt_dsc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npt_msd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npt_vdt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npt_vdt_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npti.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_npti_b.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_cascade.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_dsc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_shnose.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_vdt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_vdt_r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nve_zbl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_res.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_res_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_NOSE.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shCSVR_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_b.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_c.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnose_r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_shnosemass_r.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-1/uo2_shell_nvt_tkind_1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-5.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-6.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-scaled-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-binary_restart-scaled-4.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-cascade-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-coord-scaled-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-cg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-lbfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-genpot_units.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-bfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-cg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-geo_opt-lbfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-npt-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nve-1.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-nocs2cs-nvt2nve-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-2x2x2-non-harm-cs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-npt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd-restart.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-4x4x4-cs-fixd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-4x4x4-fixd.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-switch2binary_restart-1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-switch2binary_restart-2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-7-2/UO2-switch2binary_restart-3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-8/ala-wat.g96 file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/ala-wat.gtop file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/G87.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/G87_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/G96.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/G96_ei_scale.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water.g96 file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water.gtop file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water.pot file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water_2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water_vel.g96 file
cp2k/cp2k-2023.1/tests/Fist/regtest-8/water_vel.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9 directory
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NPT_CVSR.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NPT_CVSR_NOSE_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NPT_CVSR_R.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_glob.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globF.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_globR.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mass.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massF.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_massR.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_mol.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molF.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/H2O-32_NVT_CSVR_molR.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-9/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G directory
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1___G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1__SG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2___G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2__SG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4___G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4__SG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1__SG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2___G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2__SG.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-excl-G/ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp file
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cp2k/cp2k-2023.1/tests/Fist/regtest-opt/cs_geo_opt_cg_fit.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/cs_geo_opt_cg_gold.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/cs_geo_opt_lbfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/geo_opt_bfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/geo_opt_cg_2pnt.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/geo_opt_cg_fit.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/geo_opt_cg_gold.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/geo_opt_lbfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/mc_cs_geo_opt_lbfgs.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-opt/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-plumed2 directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-plumed2/water.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-plumed2/water.plumedinp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol directory
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cp2k/cp2k-2023.1/tests/Fist/regtest-pol/deca_sc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/ethanol_cg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/ethanol_sc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/fli_small1.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/fli_small2.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/fli_small3.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/flibe.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/H2O-dimer-dangchang.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/H2OandI-dangchang.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/KCl.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/KCl.xyz file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/nacl_cg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/nacl_sc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/quartz_cg.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/quartz_sc.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-pol/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-quip directory
cp2k/cp2k-2023.1/tests/Fist/regtest-quip/ip.parms.LJ.xml file
cp2k/cp2k-2023.1/tests/Fist/regtest-quip/Quip_Cu_LJ.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-quip/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-spgr directory
cp2k/cp2k-2023.1/tests/Fist/regtest-spgr/TEST_FILES file
cp2k/cp2k-2023.1/tests/Fist/regtest-spgr/zro.inp file
cp2k/cp2k-2023.1/tests/Fist/regtest-spgr/zro_print_atoms.inp file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k directory
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-1.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-3.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-scaled-1.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-scaled-2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_cp2k/UO2-2x2x2-coord-scaled-3.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_crd directory
cp2k/cp2k-2023.1/tests/Fist/sample_crd/ace_ala_nme.crd file
cp2k/cp2k-2023.1/tests/Fist/sample_crd/dmpoh.rst file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb directory
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/2gly.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/5dhfr_cube.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/5dhfr_cube_types.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/aala.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/acn.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/arginine.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/butane.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/C11H24.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/cubane_0.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/cubane_15.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/cycbut.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/cyhex.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/deca_ala.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/ethene.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/full_system.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/gly.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/glyala_wat.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/h2o2_amber.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/h2po4.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/ipbv.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/loop.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/mol.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/multi_frag.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NaCl-H2O.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NaCl.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NaCl_wat.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/nacl_wat_again.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NH3.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NH3_1.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/nh3_1mol.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/NH3_WAT.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/pentadiene.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/silicon_cluster.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/water_1.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/water_2.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/water_2s.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pdb/water_tip4p.pdb file
cp2k/cp2k-2023.1/tests/Fist/sample_pot directory
cp2k/cp2k-2023.1/tests/Fist/sample_pot/2gly.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/aala.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/ace_ala_nme.2.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/ace_ala_nme.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/acn.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/acn_respa.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/arginine.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/butane.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/charmm.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/cubane.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/cycbut.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/cyhex.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/deca_ala.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/ethene_fake.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/full_system.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/gly.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/h2o2_amber.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/h2po4.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/loop.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/mol.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/N3_dye.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/NaCl-H2O.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/NaCl_wat.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/nacl_wat_again.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/nh3.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/par_all22_prot.inp file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/par_all27_prot_lipid.inp file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pentadiene.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pot_bend.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pot_bond.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pot_onfo.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pot_tor.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/pot_ub.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/wat125.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/water.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/water_fake.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_pot/multi_frag_pot directory
cp2k/cp2k-2023.1/tests/Fist/sample_pot/multi_frag_pot/full.pot file
cp2k/cp2k-2023.1/tests/Fist/sample_psf directory
cp2k/cp2k-2023.1/tests/Fist/sample_psf/2gly.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/5dhfr_cube.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/ace_ala_nme.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/acetone_cg.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/bromochloroamine.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/cubane.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/cycbut.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/cyhex.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/dcw.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/deca_ala2.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/gly.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/h2o2_amber.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/h2po4.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/imp_test.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/iodine.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/ipbv.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/ipbv_flex.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/loop.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/mol.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/N3_dye.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/NaCl-H2O.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/NaCl_wat.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/nh3.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/pentadiene.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/silicon_cluster.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/sio2.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/sod.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/solute1.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/solvent.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/topo.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/uo2_1x1x1.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/uo2_2x2x2.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/wat125.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/wat8192.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/wat_96.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/water_2.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/water_tip4p.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf directory
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/ace.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/ala.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/full.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/gly.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/meoh.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_psf/multi_frag_psf/nme.psf file
cp2k/cp2k-2023.1/tests/Fist/sample_top directory
cp2k/cp2k-2023.1/tests/Fist/sample_top/ace_ala_nme.top file
cp2k/cp2k-2023.1/tests/Fist/sample_top/dmpoh_vacuum.atop file
cp2k/cp2k-2023.1/tests/Fist/sample_top/lamol.top file
cp2k/cp2k-2023.1/tests/Fist/sample_top/pc.top file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz directory
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/4mol.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/acetone_cg.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/c60.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/dimer.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/H2O2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/mfi.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/MOL.0.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/MOL.1.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/MOL.2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/MOL.3.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/MOL.4.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/pc.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/sio2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/sod.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/sod_1.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/TNF2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/uo2_displ.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/uo2_displ_12.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/wandI.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/wat125.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/water_2.xyz file
cp2k/cp2k-2023.1/tests/Fist/sample_xyz/water_2_TS.xyz file
cp2k/cp2k-2023.1/tests/LIBTEST directory
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_blocks_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_blocks_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_blocks_03.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_blocks_04.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_blocks_05.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_io_1.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_maxloc.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_mm_blas.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_multistack.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_order_N.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types_03.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types_04.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbcsr_types_05.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_blocks_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_blocks_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_blocks_03.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_blocks_04.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_blocks_05.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/dbm_order_N.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/eig.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_cp_fm_gemm_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_cp_fm_gemm_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_eri_mme_accuracy.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_eri_mme_accuracy_longrange.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_eri_mme_accuracy_yukawa.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_eri_mme_performance.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/TEST_FILES file
cp2k/cp2k-2023.1/tests/LIBTEST/test_minimax.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_pw.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_pw_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_pw_03.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_pw_04.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_pw_05.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_shg_integrals_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/test_shg_integrals_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/libbqb directory
cp2k/cp2k-2023.1/tests/LIBTEST/libbqb/test_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/libbqb/TEST_FILES file
cp2k/cp2k-2023.1/tests/LIBTEST/libvori directory
cp2k/cp2k-2023.1/tests/LIBTEST/libvori/test_01.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/libvori/test_02.inp file
cp2k/cp2k-2023.1/tests/LIBTEST/libvori/TEST_FILES file
cp2k/cp2k-2023.1/tests/MC directory
cp2k/cp2k-2023.1/tests/MC/regtest directory
cp2k/cp2k-2023.1/tests/MC/regtest/bias_template.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/canonical.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/canonical_bias.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/GEMC_NpT_box1.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/GEMC_NpT_box2.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/GEMC_NVT_box1.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/GEMC_NVT_box2.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/GEMC_swap_box1.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/hmc.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/MC_Fist_box1.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/MC_Fist_box2.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/MC_QS.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/MC_QS_cluster.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/MC_QS_restart.inp file
cp2k/cp2k-2023.1/tests/MC/regtest/TEST_FILES file
cp2k/cp2k-2023.1/tests/MC/regtest/topology_atoms_hf.psf file
cp2k/cp2k-2023.1/tests/MC/regtest/topology_atoms_WAT.psf file
cp2k/cp2k-2023.1/tests/MC/regtest/topology_fist_ARG.psf file
cp2k/cp2k-2023.1/tests/MC/regtest/topology_fist_WAT.psf file
cp2k/cp2k-2023.1/tests/MC/regtest/virial.inp file
cp2k/cp2k-2023.1/tests/NEB directory
cp2k/cp2k-2023.1/tests/NEB/amber directory
cp2k/cp2k-2023.1/tests/NEB/amber/MOL.0.xyz file
cp2k/cp2k-2023.1/tests/NEB/amber/MOL.1.xyz file
cp2k/cp2k-2023.1/tests/NEB/amber/MOL.2.xyz file
cp2k/cp2k-2023.1/tests/NEB/amber/MOL.3.xyz file
cp2k/cp2k-2023.1/tests/NEB/amber/MOL.4.xyz file
cp2k/cp2k-2023.1/tests/NEB/amber/mol.pdb file
cp2k/cp2k-2023.1/tests/NEB/amber/mol.pot file
cp2k/cp2k-2023.1/tests/NEB/amber/mol.psf file
cp2k/cp2k-2023.1/tests/NEB/amber/mol.top file
cp2k/cp2k-2023.1/tests/NEB/regtest-1 directory
cp2k/cp2k-2023.1/tests/NEB/regtest-1/2gly_B-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-1/2gly_CI-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-1/2gly_EB-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-1/2gly_IT-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/NEB/regtest-2 directory
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-DNEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-OEP-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-SD-2.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-SD-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/2gly_DIIS-SM.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-2/TEST_FILES file
cp2k/cp2k-2023.1/tests/NEB/regtest-3 directory
cp2k/cp2k-2023.1/tests/NEB/regtest-3/2gly_IT-NEB-res.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-3/2gly_IT-NEB.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-3/TEST_FILES file
cp2k/cp2k-2023.1/tests/NEB/regtest-4 directory
cp2k/cp2k-2023.1/tests/NEB/regtest-4/2gly_IT-NEB-CV-res.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/2gly_IT-NEB-CV.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/NEB-MIXED.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/TEST_FILES file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell-res.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files directory
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files/test.1.xyz file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files/test.2.xyz file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files/test.3.xyz file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files/test.4.xyz file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/Files/test.5.xyz file
cp2k/cp2k-2023.1/tests/NEB/regtest-4/sample_psf directory
cp2k/cp2k-2023.1/tests/NEB/regtest-4/sample_psf/topo.psf file
cp2k/cp2k-2023.1/tests/NNP directory
cp2k/cp2k-2023.1/tests/NNP/regtest-1 directory
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_C-NNP_biased_MD_restart.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT-numeric.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_C-NNP_MD-NpT.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_C-NNP_MD.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O-64_NNP_MD.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/H2O_C-NNP_MD.inp file
cp2k/cp2k-2023.1/tests/NNP/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/optimize_input directory
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1 directory
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/argon-fit.inp file
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/argon-ref.inp file
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/driver-restart.inp file
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/driver-stride.inp file
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/driver.inp file
cp2k/cp2k-2023.1/tests/optimize_input/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/Pimd directory
cp2k/cp2k-2023.1/tests/Pimd/regtest-1 directory
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_cmd_nose.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_cmd_pile.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_beadwise_constraints_exact.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_constraints_exact.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_constraints_nose.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_exact_harm.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_fist_nose.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_fist_nose_restart.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_qs_nose.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_qs_nose_restart.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_qs_nve.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/h2o_pint_rpmd.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/he32_only.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/he32_only_restart.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/lj-test-pot.dat file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/water-in-helium-lastforce.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/water-in-helium-restart.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-1/water-in-helium.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2 directory
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/centroid_velocity_init.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/he32_density.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/he32_only_worm.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/he32_only_worm_restart.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/lj-test-pot.dat file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/PIGLET_P12_300K file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/TEST_FILES file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_gle.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_nose.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_piglet.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_pile.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/water-in-helium-striding.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/water-in-helium-worm.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/water-micro-helium-therminit.inp file
cp2k/cp2k-2023.1/tests/Pimd/regtest-2/water-micro-helium.inp file
cp2k/cp2k-2023.1/tests/QMMM directory
cp2k/cp2k-2023.1/tests/QMMM/DFTB directory
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest directory
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/epc_1.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/epc_2.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/epc_3.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/epc_4.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_1.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_2.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_3.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_4.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_5.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_6.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/fdeb_7.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/TEST_FILES file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/wdim_nonscc.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/wdim_scc.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/wdimmc_nonscc.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/regtest/wdimmc_scc.inp file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/sample_pdb directory
cp2k/cp2k-2023.1/tests/QMMM/DFTB/sample_pdb/water_2.pdb file
cp2k/cp2k-2023.1/tests/QMMM/DFTB/sample_pot directory
cp2k/cp2k-2023.1/tests/QMMM/DFTB/sample_pot/water.pot file
cp2k/cp2k-2023.1/tests/QMMM/QS directory
cp2k/cp2k-2023.1/tests/QMMM/QS/Ar-qmmm.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/BASIS_SET file
cp2k/cp2k-2023.1/tests/QMMM/QS/C4H10-qmmm-gauss.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/FAKE_POTENTIAL file
cp2k/cp2k-2023.1/tests/QMMM/QS/GTH_BASIS_SETS file
cp2k/cp2k-2023.1/tests/QMMM/QS/MM_POTENTIAL file
cp2k/cp2k-2023.1/tests/QMMM/QS/POTENTIAL file
cp2k/cp2k-2023.1/tests/QMMM/QS/qmmm.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1 directory
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/Ar-qmmm.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-1.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-11.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-12.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-13.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-14.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-15.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-16.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-17.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-18.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-19.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-2.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-3.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-4.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-5.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-6.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-7.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-8.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-9.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-none-1.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/H2O-qmmm-none-force-mixing-1.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf directory
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-10.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-11.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-12.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-13.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-14.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-15.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-16.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-17.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-18.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-2.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-3.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-4.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-5.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-6.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-7.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-8.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/H2O-qmmm-gauss-14-geep-9.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-erf/TEST_FILES file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave directory
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-10.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-11.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-12.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-13.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-14.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-15.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-16.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-17.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-18.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-2.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-3.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-4.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-5.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-6.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-7.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-8.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/H2O-qmmm-gauss-14-geep-9.inp file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-2-swave/TEST_FILES file
cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-3 directory
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cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-3/C4H10-qmmm-gauss-0.inp file
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cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-gapw directory
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cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-lrigpw directory
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cp2k/cp2k-2023.1/tests/QMMM/QS/regtest-shell-pol directory
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cp2k/cp2k-2023.1/tests/QMMM/SE directory
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cp2k/cp2k-2023.1/tests/QS/regtest-admm-3 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-admm-4 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-admm-dm directory
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cp2k/cp2k-2023.1/tests/QS/regtest-admm-dm/TEST_FILES file
cp2k/cp2k-2023.1/tests/QS/regtest-admm-gapw directory
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cp2k/cp2k-2023.1/tests/QS/regtest-admm-gapw/H2+-BLOCKED-PURIFY-FULL.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-1 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-3 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-grad directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-grad-laplace directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-grad-meta directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-grad-numer directory
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cp2k/cp2k-2023.1/tests/QS/regtest-double-hybrid-grad-numer-meta directory
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cp2k/cp2k-2023.1/tests/QS/regtest-libxc directory
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cp2k/cp2k-2023.1/tests/QS/regtest-ps-implicit-1-2 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-2/c_27_aNp.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-2/c_27_aS.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-2/c_27_aU.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-2/c_27_bP.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-2/c_27_C3Cr7.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-3 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Co2Si.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_CrB.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Cu3Sb.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_CuTe.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Fe2C.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_FeB.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_FeS2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Ga3Pt5.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_GeS.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_gPu.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_HgCl2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_I2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_KCNS.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_MgB2C2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_MgB4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_MnP.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_MoPt2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_PbCl2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_PtSn4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_ReSi2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Sb2O3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_Sb2S3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_sGa.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_SnS.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_SSi2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_TiO2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_TiS2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_27_TlF.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_aHg.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_arsenic.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_bPo.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_CO.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_corundum.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_CoU.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_CuPt.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_Ga4Ni.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_NH3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_28_NiSSb.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_29_BC8.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_29_bixbyite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_29_SC16.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_29_skutterudite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_2_aPu.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_2_Cf.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_2_P2I4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_aMn.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_AsCu3S4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_C3Pu2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_cl16.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_Cu5Zn8.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_Fe4C.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_MgAgAs.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_MgSnCu4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_SiF4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_sulvanite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/c_31_zincblende.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-3/TEST_FILES file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_BaHg11.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_bcc.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_bcristobalite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Ca33Ge.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Ca7Ge.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_causterite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_cferrite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Cr23C6.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Cr3Si.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_CsCl.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Cu2Mg.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Cu3Au.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_diamond.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_F3W3C.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_fcc.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_ferrite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_fluorite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Ga4Ni3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_hausterite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Heusler.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_hferrite16.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_hferrite54.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_La2O3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_NaCl.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_NbO.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_NiTi2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Pt3O4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Sb2Tl7.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Si34.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_Si46.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_spinel.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_32_UB12.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_3_Te.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_4_PbZrO3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AgAuTe4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AlCl3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AsCu3S4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_aSe.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AsGa.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AsK3S4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_Au5Mn2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_AuTe2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_B2Pd5.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_bSe.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_CdTe.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_CeNiC2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_CuO.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_FeCaSi2O6.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_GeS2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_HgBr2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_KClO3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_NiTi.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_O2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_P84.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_PdSn2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_Pu.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_5_ZrO2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_7_AgZn.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_7_BiI3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_7_cubane.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/c_7_PdAl.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-4/TEST_FILES file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5 directory
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/c_8_Ni3S2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/c_9_LiNbO3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/c_9_moissanite.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/c_9_NiS.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/c_s24_CrCl3.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C2h.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C3h.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C3v.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C4h.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C5.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C7h.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C8.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_C8h.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Cinfv.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Cs.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D3d.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D4d.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D5.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D5d.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D5h.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D6.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D6d.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D6h.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D7.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D7d.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D7h.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D8.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D8d.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_D8h.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Dinfh.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_I.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Ih.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Kh.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_O.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Oh.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_S4.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_S6.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_S8.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_T.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Td.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/G_Th.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-sym-5/TEST_FILES file
cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt directory
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cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt/H2O_GAPW_XC_1.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt/H2O_GAPW_XC_2.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt/H2O_GAPW_XC_3.inp file
cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp file
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cp2k/cp2k-2023.1/tests/QS/regtest-tddfpt/H2O_tddfpt-s-3.inp file
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cp2k/cp2k-2023.1/tests/SE directory
cp2k/cp2k-2023.1/tests/SE/regtest directory
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cp2k/cp2k-2023.1/tests/SE/regtest-3-1 directory
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cp2k/cp2k-2023.1/tests/SE/regtest-3-2 directory
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cp2k/cp2k-2023.1/tests/SE/regtest-3-3 directory
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cp2k/cp2k-2023.1/tests/SE/regtest-3-4 directory
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cp2k/cp2k-2023.1/tests/SE/regtest-4 directory
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cp2k/cp2k-2023.1/tests/SE/sample_cif directory
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cp2k/cp2k-2023.1/tests/SE/sample_cif/Periclase.cif file
cp2k/cp2k-2023.1/tests/SE/sample_xtl directory
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cp2k/cp2k-2023.1/tests/SE/sample_xyz directory
cp2k/cp2k-2023.1/tests/SE/sample_xyz/long_mol.xyz file
cp2k/cp2k-2023.1/tests/SE/sample_xyz/ref_geos.xyz file
cp2k/cp2k-2023.1/tests/SE/untested_inputs directory
cp2k/cp2k-2023.1/tests/SE/untested_inputs/H2O-MNDO-R3.inp file
cp2k/cp2k-2023.1/tests/SIRIUS directory
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1 directory
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/Au-sp_r.upf.json file
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cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/Fe_dos.inp file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/He-full-potential.inp file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/He.json file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/Li.pz-s-kjpaw_psl.0.2.1.UPF.json file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/LiF.inp file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/ni_lda_v1.4.uspp.F.UPF.json file
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cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/o_lda_v1.2.uspp.F.UPF.json file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/sr_lda_v1.uspp.F.UPF.json file
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cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/SIRIUS/regtest-1/v_lda_v1.4.uspp.F.UPF.json file
cp2k/cp2k-2023.1/tests/SWARM directory
cp2k/cp2k-2023.1/tests/SWARM/regtest-glbopt-1 directory
cp2k/cp2k-2023.1/tests/SWARM/regtest-glbopt-1/LJ10_mincrawl_1.inp file
cp2k/cp2k-2023.1/tests/SWARM/regtest-glbopt-1/LJ10_minhop_1.inp file
cp2k/cp2k-2023.1/tests/SWARM/regtest-glbopt-1/LJ10_minhop_2.inp file
cp2k/cp2k-2023.1/tests/SWARM/regtest-glbopt-1/TEST_FILES file
cp2k/cp2k-2023.1/tests/TAMC directory
cp2k/cp2k-2023.1/tests/TAMC/regtest directory
cp2k/cp2k-2023.1/tests/TAMC/regtest/dimer.inp file
cp2k/cp2k-2023.1/tests/TAMC/regtest/dimer.xyz file
cp2k/cp2k-2023.1/tests/TAMC/regtest/TEST_FILES file
cp2k/cp2k-2023.1/tests/TAMC/regtest/topology_atoms.psf file
cp2k/cp2k-2023.1/tests/TMC directory
cp2k/cp2k-2023.1/tests/TMC/regtest directory
cp2k/cp2k-2023.1/tests/TMC/regtest/H2O.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/H2O_ice.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/H2O_ice_2.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/H2O_NH4.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/ice_Ih_96.xyz file
cp2k/cp2k-2023.1/tests/TMC/regtest/TEST_FILES file
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cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_atom_swap_test.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_NPT.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_NPT_2pot.inp file
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cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_NPT_2pot_PT.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_prot_reorder.inp file
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cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_sub_box.inp file
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cp2k/cp2k-2023.1/tests/TMC/regtest/TMC_walltime.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest/topology_fist_WAT.psf file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly directory
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/H2O.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TEST_FILES file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_create_traj_without_ana.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_density.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_deviation.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_dip_cl.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_G_R.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_restart.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/TMC_ana_start_with_exist_traj.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_on_the_fly/topology_fist_WAT.psf file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc directory
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/H2O.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TEST_FILES file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_all.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_create_traj_without_ana.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_density.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_deviation.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_dip_cl.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_extend_trajectory.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_G_R.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/TMC_ana_restart.inp file
cp2k/cp2k-2023.1/tests/TMC/regtest_ana_post_proc/topology_fist_WAT.psf file
cp2k/cp2k-2023.1/tests/xTB directory
cp2k/cp2k-2023.1/tests/xTB/regtest-1 directory
cp2k/cp2k-2023.1/tests/xTB/regtest-1/ch2o.inp file
cp2k/cp2k-2023.1/tests/xTB/regtest-1/ch2o_geo.inp file
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cp2k/cp2k-2023.1/tests/xTB/regtest-debug directory
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cp2k/cp2k-2023.1/tests/xTB/regtest-stda directory
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cp2k/cp2k-2023.1/tests/xTB/regtest-stda-force directory
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cp2k/cp2k-2023.1/tools directory
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cp2k/cp2k-2023.1/tools/benchmark_plots directory
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cp2k/cp2k-2023.1/tools/build_utils directory
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cp2k/cp2k-2023.1/tools/conventions directory
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cp2k/cp2k-2023.1/tools/coverage directory
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cp2k/cp2k-2023.1/tools/cubecruncher directory
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cp2k/cp2k-2023.1/tools/dashboard directory
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cp2k/cp2k-2023.1/tools/docker directory
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cp2k/cp2k-2023.1/tools/hfx_tools directory
cp2k/cp2k-2023.1/tools/hfx_tools/block_contraction directory
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cp2k/cp2k-2023.1/tools/input_editing directory
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cp2k/cp2k-2023.1/tools/logo directory
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cp2k/cp2k-2023.1/tools/maple2f90 directory
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cp2k/cp2k-2023.1/tools/minimax_tools directory
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cp2k/cp2k-2023.1/tools/package_planner directory
cp2k/cp2k-2023.1/tools/package_planner/pkg_plan.txt file
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cp2k/cp2k-2023.1/tools/package_planner/pkg_plan_gpw.txt file
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cp2k/cp2k-2023.1/tools/plan_mpi_omp directory
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cp2k/cp2k-2023.1/tools/precommit directory
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cp2k/cp2k-2023.1/tools/precommit/start_local_server.sh file
cp2k/cp2k-2023.1/tools/prettify directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify/examples directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify/fortran_tests directory
cp2k/cp2k-2023.1/tools/prettify/fprettify/fortran_tests/after directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify/fortran_tests/before directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify/fortran_tests/test_results directory
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cp2k/cp2k-2023.1/tools/prettify/fprettify/fprettify directory
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cp2k/cp2k-2023.1/tools/prettify/prettify_cp2k directory
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cp2k/cp2k-2023.1/tools/regtesting directory
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cp2k/cp2k-2023.1/tools/regtesting/optimize_test_dirs.py file
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cp2k/cp2k-2023.1/tools/regtesting/prettify_TEST_FILES.py file
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cp2k/cp2k-2023.1/tools/regtesting/print_environment.sh file
cp2k/cp2k-2023.1/tools/regtesting/timings.py file
cp2k/cp2k-2023.1/tools/regtesting/timings.py~ file
cp2k/cp2k-2023.1/tools/scriptmini directory
cp2k/cp2k-2023.1/tools/scriptmini/README file
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cp2k/cp2k-2023.1/tools/scriptmini/scriptmini.in file
cp2k/cp2k-2023.1/tools/scriptmini/scriptmini_eval file
cp2k/cp2k-2023.1/tools/toolchain directory
cp2k/cp2k-2023.1/tools/toolchain/install_cp2k_toolchain.sh file
cp2k/cp2k-2023.1/tools/toolchain/install_requirements.sh file
cp2k/cp2k-2023.1/tools/toolchain/install_requirements_fedora.sh file
cp2k/cp2k-2023.1/tools/toolchain/install_requirements_ubuntu.sh file
cp2k/cp2k-2023.1/tools/toolchain/install_tensorflow.sh file
cp2k/cp2k-2023.1/tools/toolchain/README.md file
cp2k/cp2k-2023.1/tools/toolchain/scripts directory
cp2k/cp2k-2023.1/tools/toolchain/scripts/arch_base.tmpl file
cp2k/cp2k-2023.1/tools/toolchain/scripts/common_vars.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/generate_arch_files.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/get_openblas_arch.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/parse_if.py file
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cp2k/cp2k-2023.1/tools/toolchain/scripts/VERSION file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage0 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage1 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage2 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage3 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage4 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage5 directory
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cp2k/cp2k-2023.1/tools/toolchain/scripts/stage7/install_libtorch.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage7/install_libvdwxc.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage7/install_libvori.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage7/install_spglib.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage7/install_stage7.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8 directory
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8/install_sirius.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8/install_spfft.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8/install_spla.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8/install_stage8.sh file
cp2k/cp2k-2023.1/tools/toolchain/scripts/stage8/sirius-7.3.0-cudatoolkit.patch file
cp2k/cp2k-2023.1/tools/toolchain-spack directory
cp2k/cp2k-2023.1/tools/toolchain-spack/install_cp2k_toolchain.sh file
Holders
path holder start end
Authors
path Author start end
Emails
path email start end
Urls
path url start end
License References
key short_name category owner scancode_url licensedb_url homepage_url text_urls spdx_license_key spdx_url
ace-tao ACE TAO License Permissive Douglas Schmidt https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/ace-tao.LICENSE https://scancode-licensedb.aboutcode.org/ace-tao http://www.cs.wustl.edu/~schmidt/ http://www.cs.wustl.edu/~schmidt/ACE-copying.html DOC https://spdx.org/licenses/DOC
boost-1.0 Boost 1.0 Permissive Boost https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/boost-1.0.LICENSE https://scancode-licensedb.aboutcode.org/boost-1.0 http://www.boost.org/users/license.html http://www.boost.org/LICENSE_1_0.txt BSL-1.0 https://spdx.org/licenses/BSL-1.0
bsd-new BSD-3-Clause Permissive Regents of the University of California https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/bsd-new.LICENSE https://scancode-licensedb.aboutcode.org/bsd-new http://www.opensource.org/licenses/BSD-3-Clause http://www.opensource.org/licenses/BSD-3-Clause BSD-3-Clause https://spdx.org/licenses/BSD-3-Clause
bsd-simplified BSD-2-Clause Permissive Regents of the University of California https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/bsd-simplified.LICENSE https://scancode-licensedb.aboutcode.org/bsd-simplified http://www.opensource.org/licenses/BSD-2-Clause http://opensource.org/licenses/bsd-license.php BSD-2-Clause https://spdx.org/licenses/BSD-2-Clause
cecill-c CeCILL-C License Copyleft CeCILL https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/cecill-c.LICENSE https://scancode-licensedb.aboutcode.org/cecill-c http://www.cecill.info/licences/Licence_CeCILL-C_V1-fr.html http://www.cecill.info/licences/Licence_CeCILL-C_V1-fr.html http://www.cecill.info/licences/Licence_CeCILL-C_V1-fr.txt CECILL-C https://spdx.org/licenses/CECILL-C
gpl-1.0-plus GPL 1.0 or later Copyleft Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-1.0-plus.LICENSE https://scancode-licensedb.aboutcode.org/gpl-1.0-plus http://www.gnu.org/licenses/old-licenses/gpl-1.0-standalone.html http://www.gnu.org/licenses/old-licenses/gpl-1.0-standalone.html GPL-1.0-or-later https://spdx.org/licenses/GPL-1.0-or-later
gpl-2.0 GPL 2.0 Copyleft Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-2.0.LICENSE https://scancode-licensedb.aboutcode.org/gpl-2.0 http://www.gnu.org/licenses/gpl-2.0.html http://www.gnu.org/licenses/gpl-2.0.txt http://www.gnu.org/licenses/old-licenses/gpl-2.0.txt GPL-2.0-only https://spdx.org/licenses/GPL-2.0-only
gpl-2.0-plus GPL 2.0 or later Copyleft Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-2.0-plus.LICENSE https://scancode-licensedb.aboutcode.org/gpl-2.0-plus http://www.gnu.org/licenses/old-licenses/gpl-2.0-standalone.html http://www.gnu.org/licenses/old-licenses/gpl-2.0-standalone.html GPL-2.0-or-later https://spdx.org/licenses/GPL-2.0-or-later
gpl-3.0 GPL 3.0 Copyleft Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-3.0.LICENSE https://scancode-licensedb.aboutcode.org/gpl-3.0 http://www.gnu.org/licenses/gpl-3.0.html http://www.gnu.org/licenses/gpl-3.0-standalone.html http://www.gnu.org/licenses/gpl-3.0.txt GPL-3.0-only https://spdx.org/licenses/GPL-3.0-only
gpl-3.0-plus GPL 3.0 or later Copyleft Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/gpl-3.0-plus.LICENSE https://scancode-licensedb.aboutcode.org/gpl-3.0-plus http://www.gnu.org/licenses/gpl-3.0-standalone.html http://www.gnu.org/licenses/gpl-3.0-standalone.html GPL-3.0-or-later https://spdx.org/licenses/GPL-3.0-or-later
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lgpl-3.0 LGPL 3.0 Copyleft Limited Free Software Foundation (FSF) https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/lgpl-3.0.LICENSE https://scancode-licensedb.aboutcode.org/lgpl-3.0 http://www.gnu.org/licenses/lgpl-3.0.html http://www.gnu.org/licenses/lgpl-3.0-standalone.html http://www.gnu.org/licenses/lgpl-3.0.txt LGPL-3.0-only https://spdx.org/licenses/LGPL-3.0-only
mit MIT License Permissive MIT https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/mit.LICENSE https://scancode-licensedb.aboutcode.org/mit http://opensource.org/licenses/mit-license.php http://opensource.org/licenses/mit-license.php MIT https://spdx.org/licenses/MIT
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public-domain Public Domain Public Domain Unspecified https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/public-domain.LICENSE https://scancode-licensedb.aboutcode.org/public-domain http://www.linfo.org/publicdomain.html LicenseRef-scancode-public-domain https://github.com/nexB/scancode-toolkit/tree/develop/src/licensedcode/data/licenses/public-domain.LICENSE
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