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.gitignore
LICENSE
README.rst
build.sh
example.xml-sidecar
pyproject.toml
requirements.txt
test_elements.py
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.github/workflows/unit-tests.yml
docs/.gitignore
docs/Makefile
docs/make.bat
docs/source/conf.py
docs/source/databases.rst
docs/source/examples.rst
docs/source/index.rst
docs/source/modules.rst
docs/source/pymolpro.rst
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docs/source/_templates/layout.html
docs/source/examples/.gitignore
docs/source/examples/Non-covalent interactions benchmark.ipynb
docs/source/examples/dihedral_scan.ipynb
docs/source/examples/evaluate_charge_density.ipynb
docs/source/examples/geometry_optimisation.ipynb
docs/source/examples/molpro_variables.ipynb
docs/source/examples/monitor_geometry_optimisation.ipynb
docs/source/examples/pair_correlation_energies.ipynb
docs/source/examples/thermochemical_benchmark_Bak2000_atomisations.ipynb
docs/source/examples/thermochemical_benchmark_Bak2000_reactions.ipynb
docs/source/examples/c2h4_dihedral_pes/.gitignore
docs/source/examples/monitor_geometry_optimisation/acrolein.xyz
future/orbital.ipynb
maintenance/make_Bak2000.py
maintenance/make_GMTKN30.py
maintenance/make_GMTKN55.py
maintenance/make_Minnesota_2019.py
maintenance/make_old_molpro_databases.py
pymolpro/__init__.py
pymolpro/_version.py
pymolpro/ase_molpro.py
pymolpro/cube_data.py
pymolpro/database.py
pymolpro/defbas.py
pymolpro/elements.py
pymolpro/geometry.py
pymolpro/grid.py
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pymolpro/node_xml.py
pymolpro/orbital.py
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pymolpro/run_molpro.py
pymolpro/sparse_dump.py
pymolpro/test_ase.py
pymolpro/test_database.py
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pymolpro/test_orbital.py
pymolpro/test_pair.py
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pymolpro/share/database/A24.json
pymolpro/share/database/A24x8.json
pymolpro/share/database/Bak2000_atomisations.json
pymolpro/share/database/Bak2000_reactions.json
pymolpro/share/database/GMTKN30_ACONF.json
pymolpro/share/database/GMTKN30_ADIM6.json
pymolpro/share/database/GMTKN30_AL2X.json
pymolpro/share/database/GMTKN30_ALK6.json
pymolpro/share/database/GMTKN30_BH76.json
pymolpro/share/database/GMTKN30_BHPERI.json
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pymolpro/share/database/GMTKN30_CYCONF.json
pymolpro/share/database/GMTKN30_DARC.json
pymolpro/share/database/GMTKN30_DC9.json
pymolpro/share/database/GMTKN30_G21EA.json
pymolpro/share/database/GMTKN30_G21IP.json
pymolpro/share/database/GMTKN30_G2RC.json
pymolpro/share/database/GMTKN30_HEAVY28.json
pymolpro/share/database/GMTKN30_IDISP.json
pymolpro/share/database/GMTKN30_ISO34.json
pymolpro/share/database/GMTKN30_ISOL22.json
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pymolpro/share/database/GMTKN30_NBPRC.json
pymolpro/share/database/GMTKN30_O3ADD6.json
pymolpro/share/database/GMTKN30_PA.json
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pymolpro/share/database/GMTKN30_RSE43.json
pymolpro/share/database/GMTKN30_S22.json
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pymolpro/share/database/GMTKN30_SIE11.json
pymolpro/share/database/GMTKN30_W4-08.json
pymolpro/share/database/GMTKN30_WATER27.json
pymolpro/share/database/GMTKN55_ACONF.json
pymolpro/share/database/GMTKN55_ADIM6.json
pymolpro/share/database/GMTKN55_AHB21.json
pymolpro/share/database/GMTKN55_AL2X6.json
pymolpro/share/database/GMTKN55_ALK8.json
pymolpro/share/database/GMTKN55_ALKBDE10.json
pymolpro/share/database/GMTKN55_Amino20x4.json
pymolpro/share/database/GMTKN55_BH76.json
pymolpro/share/database/GMTKN55_BH76RC.json
pymolpro/share/database/GMTKN55_BHDIV10.json
pymolpro/share/database/GMTKN55_BHPERI.json
pymolpro/share/database/GMTKN55_BHROT27.json
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pymolpro/share/database/GMTKN55_BUT14DIOL.json
pymolpro/share/database/GMTKN55_C60ISO.json
pymolpro/share/database/GMTKN55_CARBHB12.json
pymolpro/share/database/GMTKN55_CDIE20.json
pymolpro/share/database/GMTKN55_CHB6.json
pymolpro/share/database/GMTKN55_DARC.json
pymolpro/share/database/GMTKN55_DC13.json
pymolpro/share/database/GMTKN55_DIPCS10.json
pymolpro/share/database/GMTKN55_FH51.json
pymolpro/share/database/GMTKN55_G21EA.json
pymolpro/share/database/GMTKN55_G21IP.json
pymolpro/share/database/GMTKN55_G2RC.json
pymolpro/share/database/GMTKN55_HAL59.json
pymolpro/share/database/GMTKN55_HEAVY28.json
pymolpro/share/database/GMTKN55_HEAVYSB11.json
pymolpro/share/database/GMTKN55_ICONF.json
pymolpro/share/database/GMTKN55_IDISP.json
pymolpro/share/database/GMTKN55_IL16.json
pymolpro/share/database/GMTKN55_INV24.json
pymolpro/share/database/GMTKN55_ISO34.json
pymolpro/share/database/GMTKN55_ISOL24.json
pymolpro/share/database/GMTKN55_MB16-43.json
pymolpro/share/database/GMTKN55_MCONF.json
pymolpro/share/database/GMTKN55_NBPRC.json
pymolpro/share/database/GMTKN55_PA26.json
pymolpro/share/database/GMTKN55_PArel.json
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pymolpro/share/database/GMTKN55_PNICO23.json
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pymolpro/share/database/GMTKN55_UPU23.json
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pymolpro/share/database/GMTKN55_WCPT18.json
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pymolpro/share/database/Karton_CRBH20.json
pymolpro/share/database/Minnesota_2019_2pIsoE4.json
pymolpro/share/database/Minnesota_2019_3dEE8.json
pymolpro/share/database/Minnesota_2019_4dAEE5.json
pymolpro/share/database/Minnesota_2019_4pIsoE4.json
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pymolpro/share/database/Minnesota_2019_DC9.json
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pymolpro/share/database/benchmarks_N2minimal.json
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