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pyscf
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A
pyscf\geomopt\test\test_geometric_solver.py
3 3 -
A
examples\qmmm\22-with_solvent.py
 4 -
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pyscf\grad\casci.py
32 13 -
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examples\gto\04-input_basis.py
 3 -
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pyscf\grad\ccsd.py
53 16 1
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examples\scf\00-simple_hf.py
 2 -
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pyscf\grad\ccsd_t.py
6 4 -
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examples\cc\12-reuse_integrals.py
 2 -
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pyscf\grad\dhf.py
33 9 -
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examples\scf\02-ghf.py
 1 -
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pyscf\grad\mp2.py
24 10 -
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examples\gto\06-load_mol_from_chkfile.py
 1 -
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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\scf\03-level_shift.py
 2 -
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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 -