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pyscf
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A
pyscf\adc\test\test_uadc\test_N2_uadc_ea.py
5 2 -
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pyscf\lib\test\test_numint_uniform_grid.py
36 2 -
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examples\df\40-precompute_df_integrals.py
 1 -
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pyscf\lib\test\test_scipy_helper.py
15 1 -
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pyscf\adc\test\test_uadc\test_OH_uadc_ea.py
5 2 -
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pyscf\lib\vhf\fblas.h
0 1 -
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examples\mcscf\04-density_matrix.py
 1 -
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pyscf\lib\vhf\hessian_screen.c
50 5 -
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pyscf\adc\test\test_uadc\test_OH_uadc_outcore.py
4 2 -
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doc_legacy\source\nao\examples\xyz2fdf.py
3 1 3
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pyscf\data\radii.py
 4 -
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pyscf\adc\test\test_uadc\test_P_uadc_ip.py
4 2 -
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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 -
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examples\1-advanced\018-dmrg_casscf_for_feporph.py
3 1 -
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examples\ao2mo\01-outcore.py
 1 -
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examples\fci\33-rotate_wfn.py
 2 -
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examples\pbc\05-input_pp.py
 1 -