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pyscf
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Issues
A
pyscf\fci\test\test_addons.py
25 5 -
A
examples\1-advanced\033-constrained_dft.py
50 1 -
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pyscf\fci\test\test_direct_nosym.py
4 2 -
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examples\qmmm\03-ccsd.py
 2 -
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pyscf\fci\test\test_selected_ci.py
105 5 -
A
examples\gto\00-input_mole.py
 2 -
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pyscf\fci\test\test_spin0_symm.py
3 3 -
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examples\qmmm\05-mp2.py
 1 -
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pyscf\fci\test\test_spin1_symm.py
5 5 -
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examples\cc\10-ao_direct_ccsd.py
 1 -
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pyscf\cc\ccsd_lambda.py
24 5 -
A
examples\dft\32-broken_symmetry_dft.py
 1 -
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examples\mcscf\31-cr2_scan\cr2-scan.py
2 1 -
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pyscf\cc\ccsd_rdm.py
31 14 -
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pyscf\cc\ccsd_rdm_slow.py
4 3 -
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examples\mcscf\32-beh2_scan\BeH2-scan.py
2 1 -
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pyscf\cc\ccsd_t.py
20 9 -
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pyscf\cc\ccsd_t_lambda_slow.py
5 5 -
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.github\workflows\run_ci.sh
 2 -
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docker\conda-env\build-conda.sh
 1 -