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pyscf
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A
pyscf\pbc\grad\test\test_krks.py
4 1 -
A
examples\1-advanced\002-input_script.py
 2 -
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pyscf\pbc\grad\test\test_kuks.py
4 1 -
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pyscf\cc\uintermediates_slow.py
24 4 -
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pyscf\pbc\gto\_pbcintor.py
8 2 -
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examples\mp\42-omp2.py
3 1 -
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pyscf\pbc\gto\basis\parse_cp2k.py
28 4 -
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pyscf\ci\addons.py
3 2 -
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pyscf\pbc\gto\basis\split_GTH_BASIS_SETS.py
10 2 -
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examples\fci\30-h6_scan.py
 1 -
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pyscf\data\radii.py
 4 -
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pyscf\ci\gcisd.py
68 12 -
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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 -