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pyscf
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A
pyscf\lib\dft\xcfun_itrf.c
23 4 1
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examples\local_orb\03-split_localization.py
 1 -
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examples\tddft\22-density.py
1 3 -
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pyscf\data\nist.py
 5 -
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pyscf\lib\gto\deriv1.c
101 6 2
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doc_legacy\source\nao\examples\script_raman_pyscf.py
 1 -
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pyscf\lib\gto\fastexp.c
1 2 -
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examples\tddft\31-energy_transfer_coupling_matrix.py
14 3 -
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pyscf\lib\gto\fill_int2c.c
12 3 -
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examples\local_orb\05-ibo_periodic_diamond_cubegen.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\tools\02-molden.py
 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 -
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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 -