├── .bumpversion.cfg ├── .gitignore ├── .readthedocs.yaml ├── .travis.yml ├── LICENSE.rst ├── MANIFEST.in ├── README.rst ├── chemtools ├── __init__.py ├── basisopt.py ├── basisparse.py ├── basisset.py ├── calculators │ ├── __init__.py │ ├── calculator.py │ ├── dalton.py │ ├── dmft.py │ ├── gamessorbitals.py │ ├── gamessreader.py │ ├── gamessus.py │ ├── molpro.py │ └── psi4.py ├── cbs.py ├── cli.py ├── integrals.py ├── molecule.py ├── parsetools.py ├── pescan │ ├── __init__.py │ ├── controller.py │ └── model.py ├── submitgamess.py └── submitmolpro.py ├── conda-recipe ├── bld.bat ├── build.sh └── meta.yaml ├── doc ├── Makefile ├── make.bat ├── requirements.txt └── source │ ├── api.rst │ ├── conf.py │ ├── index.rst │ ├── install.rst │ ├── notebooks │ ├── BasisOpt_tutorial.ipynb │ ├── BasisSet_tutorial.ipynb │ ├── GamessUS_tutorial.ipynb │ └── Molpro_tutorial.ipynb │ └── tutorial.rst ├── examples ├── BasisSetClass │ └── h_av6z.bas ├── be_molpro_hf_10s5p_eventemp │ ├── be_molpro_hf_10s5p_eventemp.py │ ├── ccpvdz_molpro.bas │ └── molpro.inp ├── he_14s_legendre │ └── he_14s_legendre_molpro.py └── ipython_notebooks │ ├── DictionaryFile_tutorial.ipynb │ ├── GamessDatParser_tutorial.ipynb │ ├── GamessFortranReader_tutorial.ipynb │ ├── GamessLogParser_tutorial.ipynb │ └── data │ ├── h2_eq_pvtz_fci.F05 │ ├── h2_eq_pvtz_fci.F08 │ ├── h2_eq_pvtz_fci.F09 │ ├── h2_eq_pvtz_fci.F10 │ ├── h2_eq_pvtz_fci.F11 │ ├── h2_eq_pvtz_fci.F12 │ ├── h2_eq_pvtz_fci.F14.7z │ ├── h2_eq_pvtz_fci.F15 │ ├── h2_eq_pvtz_fci.F16 │ ├── h2_eq_pvtz_fci.dat │ └── h2_eq_pvtz_fci.inp ├── poetry.lock ├── pyproject.toml ├── setup.cfg ├── setup.py ├── tests ├── test_basisopt │ ├── test_basisopt_initialization.py │ ├── test_dalton_aug_BeH-.py │ ├── test_dalton_eventemp.py │ ├── test_gamessus_be2_midbond_cg.py │ ├── test_molpro_exps_powell.py │ ├── test_molpro_sp_tight_Be.py │ ├── test_psi4_exps_aug_BeH-.py │ └── test_shell_optimization.py ├── test_basisset │ ├── test_basisset.py │ ├── test_basisset_json_io.py │ └── test_basisset_parsers.py ├── test_cbs │ └── test_cbs.py ├── test_gamessus │ ├── data │ │ ├── he │ │ │ ├── he_mini_hf.F05 │ │ │ ├── he_mini_hf.F08 │ │ │ ├── he_mini_hf.F10 │ │ │ ├── he_mini_hf.dat │ │ │ ├── he_mini_hf.inp │ │ │ └── he_mini_hf.log │ │ ├── heh2 │ │ │ ├── he-h2_avdz_ormas.F05 │ │ │ ├── he-h2_avdz_ormas.F08 │ │ │ ├── he-h2_avdz_ormas.F09 │ │ │ ├── he-h2_avdz_ormas.F10 │ │ │ ├── he-h2_avdz_ormas.F12 │ │ │ ├── he-h2_avdz_ormas.dat │ │ │ ├── he-h2_avdz_ormas.inp │ │ │ └── he-h2_avdz_ormas.log │ │ └── ne │ │ │ ├── ne_dz_guga.F08 │ │ │ ├── ne_dz_guga.F09 │ │ │ ├── ne_dz_guga.F10 │ │ │ ├── ne_dz_guga.F15 │ │ │ ├── ne_dz_guga.dat │ │ │ ├── ne_dz_guga.inp │ │ │ ├── ne_dz_guga.log │ │ │ ├── ne_dz_guga_aoints.npy │ │ │ ├── ne_dz_guga_moints.npy │ │ │ └── ne_dz_guga_rdm2.npy │ ├── test_DictionaryFile.py │ ├── test_GamessDatParser.py │ ├── test_GamessInput.py │ ├── test_GamessLogParser.py │ └── test_SequentialFile.py └── test_molecule │ └── test_Atom.py 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