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pyscf
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A
examples\fci\32-wfn_overlap.py
 2 -
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examples\ao2mo\04-dirac_hf_mo_integrals.py
 1 -
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examples\geomopt\02-as_pyscf_method.py
1 4 1
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examples\1-advanced\030-transition_dipole.py
1 2 1
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examples\geomopt\11-with_ghost_atom.py
 1 -
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examples\ao2mo\11-ump2.py
1 1 2
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examples\geomopt\12-mcscf_excited_states.py
 2 1
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conda\conda_build_config.yaml
 1 -
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examples\geomopt\14-with_solvent.py
 1 1
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examples\ao2mo\21-spin_orbit_coupling.py
 1 2
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examples\grad\01-scf_grad.py
 2 -
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examples\1-advanced\031-density.py
 1 -
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examples\cc\00-simple_ccsd.py
 2 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 1
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examples\ao2mo\01-outcore.py
 1 2
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examples\fci\33-rotate_wfn.py
 2 1