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pyscf
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Issues
A
examples\solvent\04-scf_with_pe.py
 2 -
A
pyscf\lib\ao2mo\nr_incore.c
4 1 -
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examples\cc\43-ccd.py
1 1 -
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pyscf\lib\ao2mo\r_ao2mo.c
117 2 -
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examples\solvent\21-tddft_equilibrium_solvation.py
 1 -
A
pyscf\lib\ao2mo\restore_eri.c
19 2 -
A
examples\hessian\10-thermochemistry.py
 1 -
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pyscf\lib\cc\ccsd_grad.c
11 3 -
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examples\symm\30-guess_symmetry.py
 2 -
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pyscf\lib\cc\ccsd_t.c
121 3 1
A
examples\2-benchmark\n2.py
 4 -
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pyscf\data\nist.py
 5 -
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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\symm\32-symmetrize_natural_orbital.py
 1 -
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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 -
A
conda\build.sh
 3 -