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master
pyscf
343
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1,225
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CodeFactor Rating B+
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Issues
A
examples\gw\02-gw_exact.py
1
-
A
examples\solvent\01-casscf_with_ddcosmo.py
2
-
A
pyscf\gto\basis\iglo3.py
1
1
A
examples\solvent\03-ccsd_with_ddcosmo.py
2
-
A
examples\gw\31-pbc_slow.py
1
-
A
examples\solvent\04-scf_with_pe.py
2
1
A
examples\2-benchmark\n2.py
4
-
A
examples\solvent\21-tddft_equilibrium_solvation.py
1
-
A
examples\hessian\10-thermochemistry.py
1
1
A
examples\symm\30-guess_symmetry.py
2
1
A
doc_legacy\source\nao\examples\script_raman_pyscf.py
1
-
A
pyscf\lib\dft\grid_basis.h
0
1
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A
pyscf\lib\cmake_user_inc_examples\compile-atlas.sh
1
1
A
pyscf\grad\__init__.py
5
-
A
examples\x2c\10-picture_change.py
1
-
A
examples\x2c\02-basis_for_x.py
1
-
A
examples\tools\04-analyze_local_orbitals.py
1
-
A
examples\ao2mo\01-outcore.py
1
2
A
examples\fci\33-rotate_wfn.py
2
1
A
examples\pbc\05-input_pp.py
1
1
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