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|---|---|---|---|---|
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| xtb/xtb.spec | 113 | 113 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/.zenodo.json | 2 | 2 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/CMakeLists.txt | 2 | 15 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/CONTRIBUTING.md | 75 | 75 | license | dco-1.1 |
| xtb/xtb-6.6.1/CONTRIBUTING.md | 75 | 75 | license | dco-1.1 |
| xtb/xtb-6.6.1/CONTRIBUTING.md | 78 | 113 | license | dco-1.1 |
| xtb/xtb-6.6.1/COPYING | 1 | 674 | license | gpl-3.0 |
| xtb/xtb-6.6.1/COPYING.LESSER | 1 | 165 | license | lgpl-3.0 |
| xtb/xtb-6.6.1/meson.build | 5 | 23 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/meson.build | 23 | 23 | license | lgpl-3.0 |
| xtb/xtb-6.6.1/meson.build.fedoraver | 5 | 23 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/meson.build.fedoraver | 23 | 23 | license | lgpl-3.0 |
| xtb/xtb-6.6.1/meson_options.txt | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/README.md | 211 | 219 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/README.md | 222 | 223 | license | lgpl-2.1-plus |
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| xtb/xtb-6.6.1/assets/logo/README.md | 7 | 7 | license | cc-by-sa-4.0 |
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| xtb/xtb-6.6.1/cmake/CMakeLists.txt | 4 | 15 | license | gpl-3.0-plus |
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| xtb/xtb-6.6.1/cmake/modules/Findmctc-lib.cmake | 4 | 15 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/cmake/modules/Findtblite.cmake | 4 | 15 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/cmake/modules/Findtest-drive.cmake | 2 | 15 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/generate_wsc.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/geoopt_driver.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/geosum.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/getkopt.f90 | 6 | 17 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/gfn_prparam.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/grad_core.f90 | 5 | 16 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/intpack.f90 | 5 | 16 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/lin.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/lin_mod.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/lindh.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/local.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/locmode.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/lopt.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/ls_rmsd.f90 | 7 | 21 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/makel.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/matinv.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/mdoptim.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/meson.build | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/metadynamic.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/modef.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/model_hessian.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/neighbor.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/nvtx.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/onetri.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/oniom.f90 | 2 | 2 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/oniom.f90 | 4 | 15 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/optimizer.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/pbc.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/pbc_tools.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/peeq_module.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/pocketscan.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/pqn.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/printmold.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/printout.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/prmat.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/prmat2.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/pseudodiag.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/qpot.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/qsort.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/rabguess.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/rdcoord2.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/read_gfn_param.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/readin.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/readl.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/readl2.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/relaxation_engine.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/restart.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/rmrottr.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/rmsd.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/scan_driver.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/scanparam.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/scc_core.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/scf_module.F90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/screening.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/set_module.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/setparam.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/shake_module.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/shiftlp.f90 | 5 | 16 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/single.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/slater.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/sphereparam.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/spline2.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/spline3.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/spline3.f90 | 90 | 92 | license | lgpl-2.0-plus |
| xtb/xtb-6.6.1/src/spline3.f90 | 289 | 291 | license | lgpl-2.0-plus |
| xtb/xtb-6.6.1/src/spline3.f90 | 381 | 383 | license | lgpl-2.0-plus |
| xtb/xtb-6.6.1/src/spline3.f90 | 474 | 476 | license | lgpl-2.0-plus |
| xtb/xtb-6.6.1/src/splitparam.f90 | 5 | 16 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/thermo.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/timing.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/topology.f90 | 5 | 16 | license | lgpl-3.0-plus |
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| xtb/xtb-6.6.1/src/vertical.f90 | 4 | 15 | license | lgpl-2.1-plus |
| xtb/xtb-6.6.1/src/wrbas.f90 | 5 | 16 | license | lgpl-3.0-plus |
| xtb/xtb-6.6.1/src/wrgbw.f90 | 5 | 16 | license | lgpl-3.0-plus |
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| 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xtb | directory | ||||||||||||||||
| xtb/README.md | file | ||||||||||||||||
| xtb/sources | file | ||||||||||||||||
| xtb/xtb-6.3.2-environment.patch | file | ||||||||||||||||
| xtb/xtb-6.5.1-fedora.patch | file | ||||||||||||||||
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| xtb/xtb.spec | file | ||||||||||||||||
| xtb/xtb-6.6.1 | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/.xtbrc | file | ||||||||||||||||
| xtb/xtb-6.6.1/.zenodo.json | file | ||||||||||||||||
| xtb/xtb-6.6.1/CMakeLists.txt | file | ||||||||||||||||
| xtb/xtb-6.6.1/CONTRIBUTING.md | file | ||||||||||||||||
| xtb/xtb-6.6.1/COPYING | file | ||||||||||||||||
| xtb/xtb-6.6.1/COPYING.LESSER | file | ||||||||||||||||
| xtb/xtb-6.6.1/meson.build | file | ||||||||||||||||
| xtb/xtb-6.6.1/meson.build.fedoraver | file | ||||||||||||||||
| xtb/xtb-6.6.1/meson_options.txt | file | ||||||||||||||||
| xtb/xtb-6.6.1/param_gfn0-xtb.txt | file | ||||||||||||||||
| xtb/xtb-6.6.1/param_gfn1-si-xtb.txt | file | ||||||||||||||||
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| xtb/xtb-6.6.1/README.md | file | ||||||||||||||||
| xtb/xtb-6.6.1/.github | directory | ||||||||||||||||
| xtb/xtb-6.6.1/.github/dco.yml | file | ||||||||||||||||
| xtb/xtb-6.6.1/.github/ISSUE_TEMPLATE | directory | ||||||||||||||||
| xtb/xtb-6.6.1/.github/ISSUE_TEMPLATE/bug_report.md | file | ||||||||||||||||
| xtb/xtb-6.6.1/.github/ISSUE_TEMPLATE/feature_request.md | file | ||||||||||||||||
| xtb/xtb-6.6.1/.github/workflows | directory | ||||||||||||||||
| xtb/xtb-6.6.1/.github/workflows/fortran-build.yml | file | ||||||||||||||||
| xtb/xtb-6.6.1/assets | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/assets/xtb.wrap | file | ||||||||||||||||
| xtb/xtb-6.6.1/assets/aur | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/assets/inputs | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/assets/inputs/xyz | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/assets/logo | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/assets/templates/config_env.csh | file | ||||||||||||||||
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| xtb/xtb-6.6.1/cmake/README.adoc | file | ||||||||||||||||
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| xtb/xtb-6.6.1/include | directory | ||||||||||||||||
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| xtb/xtb-6.6.1/include/param_alpb_chcl3.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_cs2.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_dioxane.fh | file | ||||||||||||||||
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| xtb/xtb-6.6.1/include/param_alpb_ethanol.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_ether.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_ethylacetate.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_furane.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_hexadecane.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_hexane.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_methanol.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_nitromethane.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_octanol.fh | file | ||||||||||||||||
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| xtb/xtb-6.6.1/include/param_alpb_thf.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_toluene.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_water.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_alpb_woctanol.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_cosmo.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_cosmo_inf.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_acetone.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_acetonitrile.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_benzene.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_ch2cl2.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_chcl3.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_cs2.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_dmf.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_dmso.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_ether.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_h2o.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_gbsa_methanol.fh | file | ||||||||||||||||
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| xtb/xtb-6.6.1/include/param_gbsa_toluene.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/param_ref.fh | file | ||||||||||||||||
| xtb/xtb-6.6.1/include/xtb.h | file | ||||||||||||||||
| xtb/xtb-6.6.1/man | directory | ||||||||||||||||
| xtb/xtb-6.6.1/man/Makefile | file | ||||||||||||||||
| xtb/xtb-6.6.1/man/xcontrol.7.adoc | file | ||||||||||||||||
| xtb/xtb-6.6.1/man/xtb.1.adoc | file | ||||||||||||||||
| xtb/xtb-6.6.1/meson | directory | ||||||||||||||||
| xtb/xtb-6.6.1/meson/meson.build | file | ||||||||||||||||
| xtb/xtb-6.6.1/meson/README.adoc | file | ||||||||||||||||
| xtb/xtb-6.6.1/python | directory | ||||||||||||||||
| xtb/xtb-6.6.1/python/README.md | file | ||||||||||||||||
| xtb/xtb-6.6.1/scripts | directory | ||||||||||||||||
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