LICENSE
MANIFEST.in
README.md
THIRD_PARTY_NOTICES.md
build_support.py
pyproject.toml
setup.py
docs/dlfind-amber-ts-fixture-plan.md
docs/dlfind-migration-status.md
docs/dlfind-pdynamo-integration.md
docs/dlfind-phase4-completion.md
docs/dlfind-phase5-microiterative-plan.md
docs/dlfind-ts-fixture-literature.md
docs/dlfind-ts-path-qmmm.md
docs/engineering-guidelines.md
docs/molden2resp-integration-plan.md
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docs/project-status.md
docs/roadmap.md
docs/selection-language.md
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docs/adr/0001-dlfind-migration-v1.md
docs/templates/dlfind-task.md
external/dl-find/CHEMSH_INTERFACE
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external/pdynamo2/pMolecule-2.0.0/extensions/cxc/gga_x_pw91.c
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external/pdynamo2/parameters/elements/Cm.yaml
external/pdynamo2/parameters/elements/Co.yaml
external/pdynamo2/parameters/elements/Cr.yaml
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external/pdynamo2/parameters/elements/Db.yaml
external/pdynamo2/parameters/elements/Dy.yaml
external/pdynamo2/parameters/elements/Er.yaml
external/pdynamo2/parameters/elements/Es.yaml
external/pdynamo2/parameters/elements/Eu.yaml
external/pdynamo2/parameters/elements/F.yaml
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external/pdynamo2/parameters/elements/Fm.yaml
external/pdynamo2/parameters/elements/Fr.yaml
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external/pdynamo2/parameters/elements/Hf.yaml
external/pdynamo2/parameters/elements/Hg.yaml
external/pdynamo2/parameters/elements/Ho.yaml
external/pdynamo2/parameters/elements/Hs.yaml
external/pdynamo2/parameters/elements/I.yaml
external/pdynamo2/parameters/elements/In.yaml
external/pdynamo2/parameters/elements/Ir.yaml
external/pdynamo2/parameters/elements/K.yaml
external/pdynamo2/parameters/elements/Kr.yaml
external/pdynamo2/parameters/elements/La.yaml
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external/pdynamo2/parameters/elements/Lu.yaml
external/pdynamo2/parameters/elements/Md.yaml
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external/pdynamo2/parameters/elements/N.yaml
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external/pdynamo2/parameters/elements/Nd.yaml
external/pdynamo2/parameters/elements/Ne.yaml
external/pdynamo2/parameters/elements/Ni.yaml
external/pdynamo2/parameters/elements/No.yaml
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external/pdynamo2/parameters/elements/O.yaml
external/pdynamo2/parameters/elements/Os.yaml
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external/pdynamo2/parameters/elements/Pd.yaml
external/pdynamo2/parameters/elements/Pm.yaml
external/pdynamo2/parameters/elements/Po.yaml
external/pdynamo2/parameters/elements/Pr.yaml
external/pdynamo2/parameters/elements/Pt.yaml
external/pdynamo2/parameters/elements/Pu.yaml
external/pdynamo2/parameters/elements/Qq.yaml
external/pdynamo2/parameters/elements/Ra.yaml
external/pdynamo2/parameters/elements/Rb.yaml
external/pdynamo2/parameters/elements/Re.yaml
external/pdynamo2/parameters/elements/Rf.yaml
external/pdynamo2/parameters/elements/Rh.yaml
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external/pdynamo2/parameters/elements/Ru.yaml
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external/pdynamo2/parameters/elements/Sb.yaml
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external/pdynamo2/parameters/elements/Sg.yaml
external/pdynamo2/parameters/elements/Si.yaml
external/pdynamo2/parameters/elements/Sm.yaml
external/pdynamo2/parameters/elements/Sn.yaml
external/pdynamo2/parameters/elements/Sr.yaml
external/pdynamo2/parameters/elements/Ta.yaml
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external/pdynamo2/parameters/elements/Tc.yaml
external/pdynamo2/parameters/elements/Te.yaml
external/pdynamo2/parameters/elements/Th.yaml
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external/pdynamo2/parameters/elements/Tl.yaml
external/pdynamo2/parameters/elements/Tm.yaml
external/pdynamo2/parameters/elements/U.yaml
external/pdynamo2/parameters/elements/V.yaml
external/pdynamo2/parameters/elements/W.yaml
external/pdynamo2/parameters/elements/Xe.yaml
external/pdynamo2/parameters/elements/Y.yaml
external/pdynamo2/parameters/elements/Yb.yaml
external/pdynamo2/parameters/elements/Zn.yaml
external/pdynamo2/parameters/elements/Zr.yaml
external/pdynamo2/parameters/forceFields/__doc__.py
external/pdynamo2/parameters/forceFields/charmm/__doc__.py
external/pdynamo2/parameters/forceFields/charmm/c36a2/__doc__.py
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external/pdynamo2/parameters/forceFields/charmm/c36a2/harmonicAngleParameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/harmonicBondParameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/harmonicOutOfPlaneParameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/lennardJones14Parameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/lennardJonesParameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/ureyBradleyParameters.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/ala.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/arg.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/asn.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/asp.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/cl.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/cys.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/gln.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/glu.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/gly.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/his.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/hoh.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/ile.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/k.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/leu.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/lys.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/met.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/na.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/phe.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/pro.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/ser.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/thr.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/trp.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/tyr.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/components/val.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/links/disulfide_bridge_cys_cys.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/links/peptide.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/links/peptide__gly.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/links/peptide__pro.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/c_terminal.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/delta_protonated_his.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/deprotonated_asp.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/deprotonated_glu.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/doubly_protonated_his.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/epsilon_protonated_his.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/fully_deprotonated_his.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/n_terminal.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/n_terminal_gly.yaml
external/pdynamo2/parameters/forceFields/charmm/c36a2/variants/n_terminal_pro.yaml
external/pdynamo2/parameters/forceFields/opls/__doc__.py
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/atomTypes.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/fourierDihedralParameters.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/fourierOutOfPlaneParameters.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/harmonicAngleParameters.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/harmonicBondParameters.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/lennardJonesParameters.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/patterns.yaml
external/pdynamo2/parameters/forceFields/opls/bookSmallExamples/ureyBradleyParameters.yaml
external/pdynamo2/parameters/forceFields/opls/lennardJones/atomTypes.yaml
external/pdynamo2/parameters/forceFields/opls/lennardJones/lennardJonesParameters.yaml
external/pdynamo2/parameters/forceFields/opls/lennardJones/patterns.yaml
external/pdynamo2/parameters/forceFields/opls/protein/atomTypes.yaml
external/pdynamo2/parameters/forceFields/opls/protein/fourierDihedralParameters.yaml
external/pdynamo2/parameters/forceFields/opls/protein/fourierOutOfPlaneParameters.yaml
external/pdynamo2/parameters/forceFields/opls/protein/harmonicAngleParameters.yaml
external/pdynamo2/parameters/forceFields/opls/protein/harmonicBondParameters.yaml
external/pdynamo2/parameters/forceFields/opls/protein/lennardJonesParameters.yaml
external/pdynamo2/parameters/forceFields/opls/protein/patterns.yaml
external/pdynamo2/parameters/forceFields/opls/protein/ureyBradleyParameters.yaml
external/pdynamo2/parameters/forceFields/opls/rawData/angles.txt
external/pdynamo2/parameters/forceFields/opls/rawData/atomtypes.txt
external/pdynamo2/parameters/forceFields/opls/rawData/bonds.txt
external/pdynamo2/parameters/forceFields/opls/rawData/dihedrals.txt
external/pdynamo2/parameters/forceFields/opls/rawData/impropers.txt
external/pdynamo2/parameters/gaussianBasisSets/__doc__.py
external/pdynamo2/parameters/gaussianBasisSets/321g/Ag.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Cd.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Cs.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/I.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/In.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Mo.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Nb.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Pd.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Rb.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Rh.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ru.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Sb.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Sn.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Sr.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Tc.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Te.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Xe.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Y.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/321g/Zr.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/631gs/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ag.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/At.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Au.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ba.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Bi.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Cd.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Cs.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Hf.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Hg.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/I.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/In.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ir.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Mo.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Nb.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Os.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Pb.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Pd.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Po.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Pt.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Rb.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Re.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Rh.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ru.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Sb.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Sn.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Sr.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ta.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Tc.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Te.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Tl.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/W.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Xe.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Y.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/ahlrichs/Zr.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ag.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Cd.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/I.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/In.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Mo.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Nb.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Pd.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Rb.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Rh.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ru.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Sb.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Sn.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Sr.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Tc.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Te.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Xe.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Y.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/demon/Zr.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/qzvp/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ag.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Cd.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/I.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/In.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Mo.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Nb.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Pd.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Rb.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Rh.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ru.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Sb.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Sn.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Sr.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Tc.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Te.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Y.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/sto3g/Zr.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/svp/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/tzvp/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ag.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Al.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ar.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/As.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/At.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Au.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/B.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ba.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Be.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Bi.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Br.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/C.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ca.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Cd.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Cl.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Co.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Cr.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Cs.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Cu.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/F.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Fe.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ga.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ge.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/H.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/He.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Hf.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Hg.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/I.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/In.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ir.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/K.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Kr.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/La.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Li.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Mg.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Mn.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Mo.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/N.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Na.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Nb.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ne.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ni.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/O.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Os.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/P.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Pb.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Pd.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Po.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Pt.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Rb.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Re.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Rh.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Rn.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ru.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/S.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Sb.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Sc.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Se.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Si.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Sn.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Sr.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ta.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Tc.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Te.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Ti.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Tl.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/V.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/W.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Xe.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Y.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Zn.yaml
external/pdynamo2/parameters/gaussianBasisSets/weigend/Zr.yaml
external/pdynamo2/parameters/mndoParameters/__doc__.py
external/pdynamo2/parameters/mndoParameters/am1/Al.yaml
external/pdynamo2/parameters/mndoParameters/am1/B.yaml
external/pdynamo2/parameters/mndoParameters/am1/Be.yaml
external/pdynamo2/parameters/mndoParameters/am1/Br.yaml
external/pdynamo2/parameters/mndoParameters/am1/C.yaml
external/pdynamo2/parameters/mndoParameters/am1/Cl.yaml
external/pdynamo2/parameters/mndoParameters/am1/F.yaml
external/pdynamo2/parameters/mndoParameters/am1/Ge.yaml
external/pdynamo2/parameters/mndoParameters/am1/H.yaml
external/pdynamo2/parameters/mndoParameters/am1/Hg.yaml
external/pdynamo2/parameters/mndoParameters/am1/I.yaml
external/pdynamo2/parameters/mndoParameters/am1/Li.yaml
external/pdynamo2/parameters/mndoParameters/am1/Mg.yaml
external/pdynamo2/parameters/mndoParameters/am1/N.yaml
external/pdynamo2/parameters/mndoParameters/am1/Na.yaml
external/pdynamo2/parameters/mndoParameters/am1/O.yaml
external/pdynamo2/parameters/mndoParameters/am1/P.yaml
external/pdynamo2/parameters/mndoParameters/am1/S.yaml
external/pdynamo2/parameters/mndoParameters/am1/Si.yaml
external/pdynamo2/parameters/mndoParameters/am1/Zn.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Al.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/B.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Be.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Br.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/C.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Cl.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/F.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Ge.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/H.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Hg.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/I.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Li.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Mg.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/N.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Na.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/O.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/P.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/S.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Si.yaml
external/pdynamo2/parameters/mndoParameters/am1dphot/Zn.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Al.yaml
external/pdynamo2/parameters/mndoParameters/mndo/B.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Be.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Br.yaml
external/pdynamo2/parameters/mndoParameters/mndo/C.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Cl.yaml
external/pdynamo2/parameters/mndoParameters/mndo/F.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Ge.yaml
external/pdynamo2/parameters/mndoParameters/mndo/H.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Hg.yaml
external/pdynamo2/parameters/mndoParameters/mndo/I.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Li.yaml
external/pdynamo2/parameters/mndoParameters/mndo/N.yaml
external/pdynamo2/parameters/mndoParameters/mndo/O.yaml
external/pdynamo2/parameters/mndoParameters/mndo/P.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Pb.yaml
external/pdynamo2/parameters/mndoParameters/mndo/S.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Si.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Sn.yaml
external/pdynamo2/parameters/mndoParameters/mndo/Zn.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/1s.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/1s2p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/2s2p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/3s2p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/3s3p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/3s3p3d.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/4s3p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/4s4p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/4s4p3d.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/4s4p4d.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/5s4p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/5s5p.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/5s5p4d.yaml
external/pdynamo2/parameters/mndoParameters/mndostong/5s5p5d.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/Br.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/C.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/Cl.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/F.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/H.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/I.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/N.yaml
external/pdynamo2/parameters/mndoParameters/pddgmndo/O.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/Br.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/C.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/Cl.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/F.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/H.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/I.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/N.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/O.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/P.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/S.yaml
external/pdynamo2/parameters/mndoParameters/pddgpm3/Si.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Al.yaml
external/pdynamo2/parameters/mndoParameters/pm3/As.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Be.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Bi.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Br.yaml
external/pdynamo2/parameters/mndoParameters/pm3/C.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Cd.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Cl.yaml
external/pdynamo2/parameters/mndoParameters/pm3/F.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Ga.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Ge.yaml
external/pdynamo2/parameters/mndoParameters/pm3/H.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Hg.yaml
external/pdynamo2/parameters/mndoParameters/pm3/I.yaml
external/pdynamo2/parameters/mndoParameters/pm3/In.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Mg.yaml
external/pdynamo2/parameters/mndoParameters/pm3/N.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Na.yaml
external/pdynamo2/parameters/mndoParameters/pm3/O.yaml
external/pdynamo2/parameters/mndoParameters/pm3/P.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Pb.yaml
external/pdynamo2/parameters/mndoParameters/pm3/S.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Sb.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Se.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Si.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Sn.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Te.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Tl.yaml
external/pdynamo2/parameters/mndoParameters/pm3/Zn.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ag.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Al.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ar.yaml
external/pdynamo2/parameters/mndoParameters/pm6/As.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Au.yaml
external/pdynamo2/parameters/mndoParameters/pm6/B.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ba.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Be.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Bi.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Br.yaml
external/pdynamo2/parameters/mndoParameters/pm6/C.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ca.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Cd.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Cl.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Co.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Cr.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Cs.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Cu.yaml
external/pdynamo2/parameters/mndoParameters/pm6/F.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Fe.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ga.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ge.yaml
external/pdynamo2/parameters/mndoParameters/pm6/H.yaml
external/pdynamo2/parameters/mndoParameters/pm6/He.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Hf.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Hg.yaml
external/pdynamo2/parameters/mndoParameters/pm6/I.yaml
external/pdynamo2/parameters/mndoParameters/pm6/In.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ir.yaml
external/pdynamo2/parameters/mndoParameters/pm6/K.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Kr.yaml
external/pdynamo2/parameters/mndoParameters/pm6/La.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Li.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Lu.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Mg.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Mn.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Mo.yaml
external/pdynamo2/parameters/mndoParameters/pm6/N.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Na.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Nb.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ne.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ni.yaml
external/pdynamo2/parameters/mndoParameters/pm6/O.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Os.yaml
external/pdynamo2/parameters/mndoParameters/pm6/P.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Pb.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Pd.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Pt.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Rb.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Re.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Rh.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ru.yaml
external/pdynamo2/parameters/mndoParameters/pm6/S.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Sb.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Sc.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Se.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Si.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Sn.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Sr.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ta.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Tc.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Te.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Ti.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Tl.yaml
external/pdynamo2/parameters/mndoParameters/pm6/V.yaml
external/pdynamo2/parameters/mndoParameters/pm6/W.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Xe.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Y.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Zn.yaml
external/pdynamo2/parameters/mndoParameters/pm6/Zr.yaml
external/pdynamo2/parameters/mndoParameters/rm1/Br.yaml
external/pdynamo2/parameters/mndoParameters/rm1/C.yaml
external/pdynamo2/parameters/mndoParameters/rm1/Cl.yaml
external/pdynamo2/parameters/mndoParameters/rm1/F.yaml
external/pdynamo2/parameters/mndoParameters/rm1/H.yaml
external/pdynamo2/parameters/mndoParameters/rm1/I.yaml
external/pdynamo2/parameters/mndoParameters/rm1/N.yaml
external/pdynamo2/parameters/mndoParameters/rm1/O.yaml
external/pdynamo2/parameters/mndoParameters/rm1/P.yaml
external/pdynamo2/parameters/mndoParameters/rm1/S.yaml
external/pdynamo2/parameters/pdbComponents/ReduceCIFFile.py
external/pdynamo2/parameters/pdbComponents/__doc__.py
external/pdynamo2/parameters/pdbComponents/components.cif
external/pdynamo2/parameters/pdbComponents/components/ala.yaml
external/pdynamo2/parameters/pdbComponents/components/arg.yaml
external/pdynamo2/parameters/pdbComponents/components/asn.yaml
external/pdynamo2/parameters/pdbComponents/components/asp.yaml
external/pdynamo2/parameters/pdbComponents/components/cl.yaml
external/pdynamo2/parameters/pdbComponents/components/cys.yaml
external/pdynamo2/parameters/pdbComponents/components/gln.yaml
external/pdynamo2/parameters/pdbComponents/components/glu.yaml
external/pdynamo2/parameters/pdbComponents/components/gly.yaml
external/pdynamo2/parameters/pdbComponents/components/his.yaml
external/pdynamo2/parameters/pdbComponents/components/hoh.yaml
external/pdynamo2/parameters/pdbComponents/components/ile.yaml
external/pdynamo2/parameters/pdbComponents/components/k.yaml
external/pdynamo2/parameters/pdbComponents/components/leu.yaml
external/pdynamo2/parameters/pdbComponents/components/lys.yaml
external/pdynamo2/parameters/pdbComponents/components/met.yaml
external/pdynamo2/parameters/pdbComponents/components/na.yaml
external/pdynamo2/parameters/pdbComponents/components/phe.yaml
external/pdynamo2/parameters/pdbComponents/components/pro.yaml
external/pdynamo2/parameters/pdbComponents/components/ser.yaml
external/pdynamo2/parameters/pdbComponents/components/thr.yaml
external/pdynamo2/parameters/pdbComponents/components/trp.yaml
external/pdynamo2/parameters/pdbComponents/components/tyr.yaml
external/pdynamo2/parameters/pdbComponents/components/unk.yaml
external/pdynamo2/parameters/pdbComponents/components/val.yaml
external/pdynamo2/parameters/pdbComponents/links/disulfide_bridge_cys_cys.yaml
external/pdynamo2/parameters/pdbComponents/links/peptide.yaml
external/pdynamo2/parameters/pdbComponents/links/peptide__pro.yaml
external/pdynamo2/parameters/pdbComponents/links/peptide__unk.yaml
external/pdynamo2/parameters/pdbComponents/variants/c_terminal.yaml
external/pdynamo2/parameters/pdbComponents/variants/delta_protonated_his.yaml
external/pdynamo2/parameters/pdbComponents/variants/deprotonated_asp.yaml
external/pdynamo2/parameters/pdbComponents/variants/deprotonated_glu.yaml
external/pdynamo2/parameters/pdbComponents/variants/doubly_protonated_his.yaml
external/pdynamo2/parameters/pdbComponents/variants/epsilon_protonated_his.yaml
external/pdynamo2/parameters/pdbComponents/variants/fully_deprotonated_his.yaml
external/pdynamo2/parameters/pdbComponents/variants/n_terminal.yaml
external/pdynamo2/parameters/pdbComponents/variants/n_terminal_pro.yaml
external/pdynamo2/parameters/pdbComponents/variants/n_terminal_unk.yaml
external/pdynamo2/parameters/pdbComponents/variants/protonated_asp.yaml
external/pdynamo2/parameters/pdbComponents/variants/protonated_glu.yaml
external/pdynamo2/parameters/pointGroups/00ReadMe.txt
external/pdynamo2/parameters/pointGroups/C1.txt
external/pdynamo2/parameters/pointGroups/C2.txt
external/pdynamo2/parameters/pointGroups/C2h.txt
external/pdynamo2/parameters/pointGroups/C2v.txt
external/pdynamo2/parameters/pointGroups/C3.txt
external/pdynamo2/parameters/pointGroups/C3h.txt
external/pdynamo2/parameters/pointGroups/C3v.txt
external/pdynamo2/parameters/pointGroups/C4.txt
external/pdynamo2/parameters/pointGroups/C4h.txt
external/pdynamo2/parameters/pointGroups/C4v.txt
external/pdynamo2/parameters/pointGroups/C5.txt
external/pdynamo2/parameters/pointGroups/C5h.txt
external/pdynamo2/parameters/pointGroups/C5v.txt
external/pdynamo2/parameters/pointGroups/C6.txt
external/pdynamo2/parameters/pointGroups/C6h.txt
external/pdynamo2/parameters/pointGroups/C6v.txt
external/pdynamo2/parameters/pointGroups/C7.txt
external/pdynamo2/parameters/pointGroups/C7h.txt
external/pdynamo2/parameters/pointGroups/C7v.txt
external/pdynamo2/parameters/pointGroups/C8.txt
external/pdynamo2/parameters/pointGroups/C8h.txt
external/pdynamo2/parameters/pointGroups/C8v.txt
external/pdynamo2/parameters/pointGroups/Ci.txt
external/pdynamo2/parameters/pointGroups/Cinfv.txt
external/pdynamo2/parameters/pointGroups/Cs.txt
external/pdynamo2/parameters/pointGroups/D2.txt
external/pdynamo2/parameters/pointGroups/D2d.txt
external/pdynamo2/parameters/pointGroups/D2h.txt
external/pdynamo2/parameters/pointGroups/D3.txt
external/pdynamo2/parameters/pointGroups/D3d.txt
external/pdynamo2/parameters/pointGroups/D3h.txt
external/pdynamo2/parameters/pointGroups/D4.txt
external/pdynamo2/parameters/pointGroups/D4d.txt
external/pdynamo2/parameters/pointGroups/D4h.txt
external/pdynamo2/parameters/pointGroups/D5.txt
external/pdynamo2/parameters/pointGroups/D5d.txt
external/pdynamo2/parameters/pointGroups/D5h.txt
external/pdynamo2/parameters/pointGroups/D6.txt
external/pdynamo2/parameters/pointGroups/D6d.txt
external/pdynamo2/parameters/pointGroups/D6h.txt
external/pdynamo2/parameters/pointGroups/D7.txt
external/pdynamo2/parameters/pointGroups/D7d.txt
external/pdynamo2/parameters/pointGroups/D7h.txt
external/pdynamo2/parameters/pointGroups/D8.txt
external/pdynamo2/parameters/pointGroups/D8d.txt
external/pdynamo2/parameters/pointGroups/D8h.txt
external/pdynamo2/parameters/pointGroups/Dinfh.txt
external/pdynamo2/parameters/pointGroups/I.txt
external/pdynamo2/parameters/pointGroups/Ih.txt
external/pdynamo2/parameters/pointGroups/Kh.txt
external/pdynamo2/parameters/pointGroups/O.txt
external/pdynamo2/parameters/pointGroups/Oh.txt
external/pdynamo2/parameters/pointGroups/S4.txt
external/pdynamo2/parameters/pointGroups/S6.txt
external/pdynamo2/parameters/pointGroups/S8.txt
external/pdynamo2/parameters/pointGroups/T.txt
external/pdynamo2/parameters/pointGroups/Td.txt
external/pdynamo2/parameters/pointGroups/Th.txt
external/pdynamo2/parameters/solventsAndCounterIons/anions/properties.yaml
external/pdynamo2/parameters/solventsAndCounterIons/anions/mol/chloride.mol
external/pdynamo2/parameters/solventsAndCounterIons/cations/properties.yaml
external/pdynamo2/parameters/solventsAndCounterIons/cations/mol/potassium.mol
external/pdynamo2/parameters/solventsAndCounterIons/cations/mol/sodium.mol
external/pdynamo2/parameters/solventsAndCounterIons/solvents/properties.yaml
external/pdynamo2/parameters/solventsAndCounterIons/solvents/mol/water.mol
licenses/GCC-COPYING.RUNTIME
licenses/GCC-COPYING3
licenses/LLVM-LICENSE.TXT
licenses/OpenBLAS-LICENSE
src/bdfqmmm/__init__.py
src/bdfqmmm.egg-info/PKG-INFO
src/bdfqmmm.egg-info/SOURCES.txt
src/bdfqmmm.egg-info/dependency_links.txt
src/bdfqmmm.egg-info/entry_points.txt
src/bdfqmmm.egg-info/requires.txt
src/bdfqmmm.egg-info/top_level.txt
src/bdfqmmm/bdfbridge/__init__.py
src/bdfqmmm/cli/__init__.py
src/bdfqmmm/cli/main.py
src/bdfqmmm/config/__init__.py
src/bdfqmmm/config/bdf.py
src/bdfqmmm/dlfind/__init__.py
src/bdfqmmm/dlfind/_dlfind.c
src/bdfqmmm/dlfind/_dlfind.pyx
src/bdfqmmm/dlfind/options.py
src/bdfqmmm/dlfind/pdynamo.py
src/bdfqmmm/dlfind/results.py
src/bdfqmmm/dlfind/spec.py
src/bdfqmmm/qmmm/__init__.py
src/bdfqmmm/qmmm/input.py
src/bdfqmmm/qmmm/inspection.py
src/bdfqmmm/qmmm/runner.py
src/bdfqmmm/qmmm/selections.py
src/bdfqmmm/resp/__init__.py
src/bdfqmmm/resp/backend.py
src/bdfqmmm/resp/molden2resp.py
src/bdfqmmm/resp/pdynamo.py
src/bdfqmmm/utils/__init__.py
src/bdfqmmm/workflows/__init__.py
tests/test_bdf_config.py
tests/test_bdf_units.py
tests/test_build_support.py
tests/test_cli.py
tests/test_dlfind_bdf_smoke.py
tests/test_dlfind_bridge.py
tests/test_dlfind_dlc_hdlc.py
tests/test_dlfind_pdynamo_adapter.py
tests/test_dlfind_spec.py
tests/test_molden2resp.py
tests/test_molden2resp_bdf_smoke.py
tests/test_qmmm_input.py