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pyscf
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Complexity
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Issues
A
pyscf\data\__init__.py
 1 -
A
pyscf\data\elements.py
43 11 -
A
pyscf\df\addons.py
38 5 1
A
examples\pbc\06-input_ke_cutoff.py
 1 -
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pyscf\df\df_jk.py
53 30 1
A
examples\geomopt\01-geomeTRIC.py
 2 -
A
pyscf\df\grad\rhf.py
31 5 1
A
examples\pbc\09-init_from_ase.py
 1 -
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pyscf\df\grad\uhf.py
7 3 -
A
examples\ao2mo\04-dirac_hf_mo_integrals.py
 1 -
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examples\fci\32-wfn_overlap.py
 2 -
A
examples\pbc\00-input_cell.py
 1 -
A
pyscf\data\gyro.py
 2 -
A
pyscf\data\nist.py
 5 -
A
examples\pbc\04-input_basis.py
 1 -
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pyscf\data\nucprop.py
7 1 -
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pyscf\data\radii.py
 4 -
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examples\pbc\10-gamma_point_scf.py
 1 -
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.codecov.yml
 2 -
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.github\workflows\ci_linux\build_pyscf.sh
 7 1