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pyscf
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A
examples\local_orb\05-ibo_periodic_diamond_cubegen.py
 5 3
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examples\tools\02-molden.py
 1 1
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examples\ci\32-wfn_overlap.py
 1 1
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examples\tools\04-analyze_local_orbitals.py
 1 -
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examples\local_orb\07-pipek_mezey.py
2 1 -
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examples\tools\06-chgcar.py
 1 -
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examples\adc\02-open_shell.py
 3 -
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examples\tools\12-einsum.py
 2 -
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examples\local_orb\10-modify_valence_space_for_meta_lowdin.py
 1 2
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examples\x2c\03-x2c_ghf.py
 1 -
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examples\df\01-auxbasis.py
 1 1
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examples\local_orb\nlocal.py
 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 1
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examples\ao2mo\01-outcore.py
 1 2
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examples\fci\33-rotate_wfn.py
 2 1
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examples\pbc\05-input_pp.py
 1 1