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pyscf
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.github\workflows\run_ci.sh
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examples\dft\30-ao_value_on_grid.py
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examples\agf2\03-photoemission_spectra.py
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examples\dft\32-broken_symmetry_dft.py
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examples\fci\30-h6_scan.py
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examples\dft\33-nlc_functionals.py
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examples\agf2\05-agf2_moments.py
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examples\eph\01-finite_difference_eph.py
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docker\pypa-env\build-wheels.sh
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examples\fci\01-given_h1e_h2e.py
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examples\agf2\07-scs_agf2.py
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examples\fci\10-spin.py
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.github\workflows\run_tests.sh
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examples\geomopt\14-with_solvent.py
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examples\geomopt\12-mcscf_excited_states.py
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examples\fci\31-apply_2nd_quantized_op.py
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.github\workflows\ci_linux\build_pyscf.sh
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.github\workflows\ci_macos\deps_apt.sh
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conda\build.sh
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examples\ao2mo\01-outcore.py
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