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LICENSE
README.rst
build.sh
example.xml-sidecar
pyproject.toml
requirements.txt
test_elements.py
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docs/.gitignore
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docs/source/pymolpro.rst
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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
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future/orbital.ipynb
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maintenance/make_Minnesota_2019.py
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pymolpro/ase_molpro.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_BHPERI.json
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pymolpro/share/database/GMTKN30_DC9.json
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pymolpro/share/database/GMTKN55_ACONF.json
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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
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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
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pymolpro/share/database/GMTKN55_FH51.json
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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
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pymolpro/share/database/GMTKN55_RG18.json
pymolpro/share/database/GMTKN55_RSE43.json
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pymolpro/share/database/GMTKN55_UPU23.json
pymolpro/share/database/GMTKN55_W4-11.json
pymolpro/share/database/GMTKN55_WATER27.json
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
pymolpro/share/database/Minnesota_2019_ABDE13.json
pymolpro/share/database/Minnesota_2019_AE17.json
pymolpro/share/database/Minnesota_2019_AEE15.json
pymolpro/share/database/Minnesota_2019_AL2X6.json
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pymolpro/share/database/Minnesota_2019_BHDIV10.json
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pymolpro/share/database/Minnesota_2019_BHROT27.json
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pymolpro/share/database/Minnesota_2019_NCCE30.json
pymolpro/share/database/Minnesota_2019_NGD21.json
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pymolpro/share/database/benchmarks_N2minimal.json
pymolpro/share/database/sample.json