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pyscf
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A
examples\gto\00-input_mole.py
 2 -
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pyscf\tdscf\rhf_slow.py
21 1 -
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pyscf\fci\test\test_spin0_symm.py
3 3 -
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pyscf\tdscf\test\test_proxy.py
31 1 -
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examples\qmmm\05-mp2.py
 1 -
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pyscf\tdscf\test\test_tdrhf.py
5 1 -
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pyscf\fci\test\test_spin1_symm.py
5 5 -
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pyscf\tdscf\test\test_tduhf.py
5 1 -
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examples\cc\10-ao_direct_ccsd.py
 1 -
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pyscf\fci\test\test_symm_init_guess.py
3 3 -
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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 -
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pyscf\df\__init__.py
1 3 -
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pyscf\pbc\lib\chkfile.py
3 4 -