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pyscf
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A
pyscf\gto\cmd_args.py
4 2 -
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examples\scf\41-hf_with_given_densityfit_ints.py
 1 -
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pyscf\gto\eval_gto.py
15 5 -
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doc_legacy\source\nao\examples\create_qmmd.sh
 1 3
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examples\scf\43-custom_get_jk.py
2 1 -
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pyscf\gto\pp_int.py
2 2 -
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examples\gto\24-ao_value_on_grid.py
 1 -
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pyscf\gto\test\test_ecp.py
27 8 -
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examples\scf\50-mom-deltaSCF.py
 1 -
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pyscf\gto\test\test_ft_ao.py
25 3 -
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examples\cc\32-restart.py
 1 -
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pyscf\data\nist.py
 5 -
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examples\pbc\04-input_basis.py
 1 -
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pyscf\data\nucprop.py
7 1 -
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pyscf\data\radii.py
 4 -
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examples\scf\52-dynamically_control_level_shift.py
2 1 -
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.codecov.yml
 2 -
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.github\workflows\ci_linux\build_pyscf.sh
 7 1
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.github\workflows\ci_macos\deps_apt.sh
 2 -
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conda\build.sh
 3 -