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pyscf
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A
examples\grad\10-excited_state_cisd_grad.py
 2 1
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examples\pbc\44-k_point_eom_ccsd_ghf.py
 1 -
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examples\cc\01-density_matrix.py
 3 1
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examples\pbc\47-pywannier90.py
 1 -
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examples\grad\12-excited_state_casscf_grad.py
 1 1
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examples\qmmm\01-dft.py
 1 1
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examples\1-advanced\033-constrained_dft.py
50 1 3
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examples\qmmm\03-ccsd.py
 2 1
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examples\gto\00-input_mole.py
 2 -
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examples\qmmm\05-mp2.py
 1 1
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examples\cc\10-ao_direct_ccsd.py
 1 1
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examples\gto\02-dump_input.py
 1 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