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pyscf
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doc_legacy\source\nao\examples\calc_polarizability.py
1 1 4
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doc_legacy\source\nao\examples\script_pyscf_ase.py
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examples\1-advanced\033-constrained_dft.py
50 1 3
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.github\workflows\ci_linux\deps_apt.sh
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doc_legacy\source\nao\examples\submit_jobs.py
 1 1
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.github\workflows\lint.yml
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examples\1-advanced\032-virial-ratio.py
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examples\2-benchmark\benchmarking_utils.py
6 1 -
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docker\conda-env\build-conda.sh
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examples\1-advanced\018-dmrg_casscf_for_feporph.py
3 1 1
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conda\conda_build_config.yaml
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doc_legacy\source\nao\examples\script_raman_pyscf.py
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docker\Dockerfile
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doc_legacy\source\conf.py
 1 1
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examples\2-benchmark\atomic_configuration\atom_ecp.py
1 1 3
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examples\agf2\01-simple_uagf2.py
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examples\agf2\00-simple_agf2.py
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examples\1-advanced\031-density.py
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doc_legacy\source\nao\examples\xyz2fdf.py
3 1 3
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doc_legacy\source\nao\examples\create_qmmd.sh
 1 3