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pyscf
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A
examples\pbc\47-pywannier90.py
 1 -
A
pyscf\soscf\newton_ah.py
129 30 2
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pyscf\fci\selected_ci_spin0.py
18 5 -
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pyscf\symm\Dmatrix.py
20 5 -
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examples\grad\12-excited_state_casscf_grad.py
 1 -
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pyscf\symm\addons.py
39 7 -
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pyscf\fci\selected_ci_symm.py
36 10 -
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pyscf\symm\cg.py
5 1 -
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examples\qmmm\01-dft.py
 1 -
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pyscf\fci\test\test_addons.py
25 5 -
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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 -
A
pyscf\pbc\lib\chkfile.py
3 4 -