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pyscf
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Issues
A
pyscf\lib\ao2mo\nr_incore.c
4 1 -
A
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 -
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pyscf\lib\ao2mo\restore_eri.c
19 2 -
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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
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examples\2-benchmark\n2.py
 4 -
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pyscf\lib\dft\CxLebedevGrid.c
76 1 1
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pyscf\lib\cmake_user_inc_examples\compile-atlas.sh
 1 1
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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 -