.coveragerc
.flake8
.gitattributes
.gitignore
.gitlab-ci.yml
.lgtm.yml
Citation.cff
LICENSE
MANIFEST.in
README.md
architecture.md
codecov.yml
doc-requirements.txt
flake.lock
flake.nix
pyproject.toml
readthedocs.yml
setup.cfg
test-requirements.txt
.github/workflows/build_and_publish.yml
.github/workflows/pythonapp.yml
deprecated/AnimGS.py
deprecated/GSref.py
deprecated/MullerBrownSympyPot2D.py
deprecated/NoSpringNeb.py
deprecated/ONIOM.py
deprecated/OldTangentChainOfStates.py
deprecated/PlotAnaPot.py
deprecated/ReferenceNEB.py
deprecated/interpolate_extrapolate.py
deprecated/plot.py
deprecated/calculators/AnaPot2D.py
deprecated/calculators/AnaPotBase2D.py
deprecated/calculators/MullerBrownPot.py
deprecated/calculators/OverlapCalculator.py
deprecated/cos/GrowingNT.py
deprecated/intcoords/InternalCoordinatesOld.py
deprecated/intcoords/autodiff.py
deprecated/optimizers/ANCOptimizer.py
deprecated/optimizers/BFGS.py
deprecated/optimizers/LBFGS.py.backup
deprecated/optimizers/LBFGS_mod.py
deprecated/optimizers/NaiveSteepestDescent.py
deprecated/optimizers/ONIOMOpt.py
deprecated/optimizers/RSAlgorithm.py
deprecated/optimizers/RSRFOptimizer.py
deprecated/optimizers/SciPyOptimizer.py
deprecated/optimizers/SphereOptimizer.py
deprecated/optimizers/line_search.py
deprecated/optimizers/line_searches.py
deprecated/overlaps/Overlapper.py
deprecated/overlaps/__init__.py
deprecated/overlaps/couplings.py
deprecated/overlaps/sorter.py
deprecated/plotters/RFOPlotter.py
deprecated/scripts/overlaps.py
deprecated/server/bottle.py
deprecated/server/optimizer.py
deprecated/tests/test_baker_ts/test_baker_ts.py
deprecated/tests/test_baker_ts_dimer/test_baker_ts_dimer.py
deprecated/tests/test_bottle/runopt.py
deprecated/tests/test_dynamics/test_dynamics.py
deprecated/tsoptimizers/GAD.py
deprecated/tsoptimizers/dimer.py
deprecated/tsoptimizers/dimerv2.py
docs/Makefile
docs/calculators.rst
docs/chainofstates.rst
docs/conf.py
docs/coordinate_systems.rst
docs/diabatization.rst
docs/es_optimization.rst
docs/index.rst
docs/installation.rst
docs/irc.rst
docs/make.bat
docs/microiterations.rst
docs/min_optimization.rst
docs/nix.rst
docs/overview.rst
docs/plotting.rst
docs/pysistrj.rst
docs/scans.rst
docs/tsoptimization.rst
docs/worked_example.rst
docs/_static/microcycle_layers.svg
docs/_static/oniom.svg
docs/_static/oniom_links.svg
docs/api/modules.rst
docs/api/pysisyphus.benchmarks.rst
docs/api/pysisyphus.calculators.rst
docs/api/pysisyphus.cos.rst
docs/api/pysisyphus.db.rst
docs/api/pysisyphus.drivers.rst
docs/api/pysisyphus.dynamics.rst
docs/api/pysisyphus.intcoords.rst
docs/api/pysisyphus.interpolate.rst
docs/api/pysisyphus.io.rst
docs/api/pysisyphus.irc.rst
docs/api/pysisyphus.line_searches.rst
docs/api/pysisyphus.modefollow.rst
docs/api/pysisyphus.optimizers.rst
docs/api/pysisyphus.plotters.rst
docs/api/pysisyphus.rst
docs/api/pysisyphus.stocastic.rst
docs/api/pysisyphus.tests.rst
docs/api/pysisyphus.tsoptimizers.rst
docs/api/pysisyphus.wrapper.rst
docs/images/pericyclic_reactants.png
docs/images/afir/afir.png
docs/images/afir/afir_molecules.png
docs/images/afir/afir_molecules.svg
docs/images/cytosin/cytosin_ae.png
docs/images/cytosin/cytosin_ovlps_0.png
docs/images/cytosin/cytosin_ovlps_1.png
docs/images/diels_alder/diels_alder.png
docs/images/diels_alder/diels_alder.svg
docs/images/diels_alder/diels_alder_finished_irc.png
docs/images/diels_alder/diels_alder_first_pre_opt.png
docs/images/diels_alder/diels_alder_last_pre_opt.png
docs/images/diels_alder/diels_alder_neb_cosforces.png
docs/images/diels_alder/diels_alder_neb_cycles_splined.png
docs/images/diels_alder/diels_alder_neb_last_cycle.png
docs/images/diels_alder/diels_alder_tsopt.png
examples/calc/01_psi4_to_set_1/01_psi4_to_set_1.yaml
examples/calc/02_psi4_to_set_2/02_psi4_to_set_2.yaml
examples/calc/03_psi4_pcm_custom_basis/03_psi4_custom_basis.yaml
examples/calc/04_pyscf_methane_perf/04_pyscf_methane_perf.yaml
examples/complex/01_alanine_dipeptide_iso_gs_rsprfo/01_alanine_dipeptide_iso_gs_rsprfo.yaml
examples/complex/01_alanine_dipeptide_iso_gs_rsprfo/first_preopt.xyz
examples/complex/01_alanine_dipeptide_iso_gs_rsprfo/last_preopt.xyz
examples/complex/02_alanine_dipeptide_iso_xtb/02_alanine_dipeptide_iso_xtb.yaml
examples/complex/02_alanine_dipeptide_iso_xtb/ala_end.xyz
examples/complex/02_alanine_dipeptide_iso_xtb/ala_start.xyz
examples/complex/02_alanine_dipeptide_iso_xtb/test_plots.sh
examples/complex/03_xtb_neb_optimization/03_xtb_neb_optimization.yaml
examples/complex/03_xtb_neb_optimization/09_htransfer_product.xyz
examples/complex/03_xtb_neb_optimization/10_po_diss_product_xtbopt.xyz
examples/complex/04_biaryl_pm7_gs_tsopt_irc/04_biaryl_bare_pm7_gs_tsopt_irc.yaml
examples/complex/04_biaryl_pm7_gs_tsopt_irc/split.image_000.xyz
examples/complex/04_biaryl_pm7_gs_tsopt_irc/split.image_056.xyz
examples/complex/05_orca_diels_alder_gs_tsopt/05_orca_diels_alder_gs_tsopt.yaml
examples/complex/05_orca_diels_alder_gs_tsopt/diels_alder.trj
examples/complex/06_diels_alder_xtb_preopt_neb_tsopt_irc/06_diels_alder_xtb_preopt_neb_tsopt_irc.yaml
examples/complex/06_diels_alder_xtb_preopt_neb_tsopt_irc/diels_alder.trj
examples/complex/06_diels_alder_xtb_preopt_neb_tsopt_irc/make_plots.sh
examples/complex/07_diels_alder_xtb_bfgs_preopt_neb_tsopt_irc/07_diels_alder_xtb_bfgs_preopt_neb_tsopt_irc.yaml
examples/complex/07_diels_alder_xtb_bfgs_preopt_neb_tsopt_irc/diels_alder.trj
examples/complex/08_trispericyclic/08_trispericyclic.yaml
examples/complex/08_trispericyclic/min_xtbopt.xyz
examples/complex/08_trispericyclic/prod_xtbopt.xyz
examples/complex/09_hcn_iso_constrained_atom/09_hcn_iso_constrained_atom.yaml
examples/complex/10_hcn_deuterium_tsopt_irc/10_hcn_deuterium_tsopt_irc.yaml
examples/complex/11_turbomole_gs_tsopt/11_turbomole_gs_tsopt.yaml
examples/complex/11_turbomole_gs_tsopt/control_path/auxbasis
examples/complex/11_turbomole_gs_tsopt/control_path/basis
examples/complex/11_turbomole_gs_tsopt/control_path/control
examples/complex/11_turbomole_gs_tsopt/control_path/coord
examples/complex/11_turbomole_gs_tsopt/control_path/mos
examples/complex/12_qcengine_turbomole_gs_tsopt/12_qcengine_turbomole_gs_tsopt.yaml
examples/irc/01_hcn_pm6_irc/01_hcn_pm6_irc.yaml
examples/irc/01_hcn_pm6_irc/ts_opt.xyz
examples/irc/02_hf_abstraction_xtb_irc/02_hf_abstraction_xtb_irc.yaml
examples/irc/02_hf_abstraction_xtb_irc/hfabstraction_ts_opt_xtb.xyz
examples/irc/03_hcn_pyscf_imk/03_hcn_pyscf_imk.yaml
examples/irc/04_hcn_orca_eulerpc/04_hcn_orca_eulerpc.yaml
examples/md/01_cyclobutene_gfn0_xtb_mtd/01_cyclobutene_gfn0_xtb_mtd.yaml
examples/mdp/01_trispericyclic/01_trispericyclic.yaml
examples/mdp/01_trispericyclic/ts_opt.input.xyz
examples/opt/01_turbomole_cytosin_s1_opt/01_turbomole_cytosin_s1_opt.yaml
examples/opt/01_turbomole_cytosin_s1_opt/control_path_pbe0_def2svp_s1/basis
examples/opt/01_turbomole_cytosin_s1_opt/control_path_pbe0_def2svp_s1/control
examples/opt/01_turbomole_cytosin_s1_opt/control_path_pbe0_def2svp_s1/coord
examples/opt/01_turbomole_cytosin_s1_opt/control_path_pbe0_def2svp_s1/energy
examples/opt/01_turbomole_cytosin_s1_opt/control_path_pbe0_def2svp_s1/mos
examples/opt/02_xtb_cytosin_opt/02_xtb_cytosin_opt.yaml
examples/opt/02_xtb_cytosin_opt/cytosin.xyz
examples/opt/03_xtb_gfn_gbsa_opt/03_xtb_gfn_gbsa_opt.yaml
examples/opt/03_xtb_gfn_gbsa_opt/cytosin.xyz
examples/opt/04_orca_numfreq_blocks/04_orca_numfreq_blocks.yaml
examples/opt/05_orca_opt_hessian_init_xtb1/05_orca_opt_hessian_init_xtb1.yaml
examples/opt/05_orca_opt_hessian_init_xtb1/h2o2_hf_321g_opt.xyz
examples/opt/06_orca_cytosin_s1_opt/06_orca_cytosin_s1_opt.yaml
examples/opt/07_openmolcas_trans_butadiene_s1_opt/07_openmolcas_trans_butadiene_s1_opt.yaml
examples/opt/07_openmolcas_trans_butadiene_s1_opt/butadien_vdzp.RasOrb
examples/opt/07_openmolcas_trans_butadiene_s1_opt/trans_butadien.xyz
examples/opt/08_qcengine_gamess_hcn_opt/08_qcengine_gamess_hcn_opt.yaml
examples/opt/09_psi4_omp25_define_prims/09_psi4_omp25_define_prims.yaml
examples/opt/10_h2o_xtb_ipi_server/10_h2o_xtb_ipi_server.yaml
examples/opt/10_h2o_xtb_ipi_server/client.py
examples/opt/10_h2o_xtb_ipi_server/h2o.xyz
examples/opt/11_xtb_constrain_prims/11_xtb_constrain_prims.yaml
examples/opt/12_methane_xtb_micro_opt/12_methane_xtb_micro_opt.yaml
examples/opt/12_methane_xtb_micro_opt/client.py
examples/opt/13_h2_xtb_restraint/13_h2_xtb_restraint.yaml
examples/opt/14_tric_xtb_solvated/14_tric_xtb_solvated.yaml
examples/opt/15_orca_cytosin_s1_prnto_opt/15_orca_cytosin_s1_prnto_opt.yaml
examples/opt/16_orca_sn2_dist_func/16_orca_sn2_dist_func.yaml
examples/opt/17_orca_conical_intersection/17_orca_conical_intersection.yaml
examples/opt/18_orca_1methylcytosin_iterative_opt/18_orca_1methylcytosin_iterative_opt.yaml
examples/opt/19_xtb_1methylcytosin_iterative_opt/19_xtb_1methylcytosin_iterative_opt.yaml
examples/opt/21_xtb_layeropt/21_xtb_layeropt.yaml
examples/opt/22_ipi_layeropt/22_ipi_layeropt.yaml
examples/opt/23_orca_afir/23_orca_afir.yaml
examples/opt/24_xtb_three_frag_afir/24_xtb_three_frag_afir.yaml
examples/opt/25_uracil_dimer_rmsd_restraint/25_uracil_dimer_rmsd_restraint.yaml
examples/tsopt/01_biaryl_xtb_tsopt_recalc/01_biaryl_xtb_tsopt_recalc.yaml
examples/tsopt/01_biaryl_xtb_tsopt_recalc/input.got.geom_000.xyz
examples/tsopt/02_hcn_tsopt_dimer/01_hcn.xyz
examples/tsopt/02_hcn_tsopt_dimer/02_hcn_tsopt_dimer.yaml
examples/tsopt/03_orca_ala_dipep_initial_hessian_xtb/03_orca_ala_dipep_initial_hessian_xtb.yaml
examples/tsopt/03_orca_ala_dipep_initial_hessian_xtb/ts_guess_from_xtb.xyz
examples/tsopt/04_diels_alder_xtb_tsopt_davidson/04_diels_alder_xtb_tsopt_davidson.yaml
examples/tsopt/05_orca_baker_ts_tetrazine/05_orca_baker_ts_tetrazine.yaml
examples/tsopt/06_orca_baker_ts_trans_butadiene/06_baker_ts_trans_butadiene_tsopt.yaml
nix/default.nix
nix/overlay.nix
nix/pkgs.nix
nix/pysisyphus.nix
nix/shell.nix
pysisyphus/Geometry.py
pysisyphus/TableFormatter.py
pysisyphus/TablePrinter.py
pysisyphus/__init__.py
pysisyphus/color.py
pysisyphus/config.py
pysisyphus/constants.py
pysisyphus/elem_data.py
pysisyphus/exceptions.py
pysisyphus/filtertrj.py
pysisyphus/helpers.py
pysisyphus/helpers_pure.py
pysisyphus/init_logging.py
pysisyphus/linalg.py
pysisyphus/pack.py
pysisyphus/peakdetect.py
pysisyphus/plot.py
pysisyphus/run.py
pysisyphus/socket_helper.py
pysisyphus/testing.py
pysisyphus/thermo.py
pysisyphus/trj.py
pysisyphus/version.py
pysisyphus/xyzloader.py
pysisyphus/yaml_mods.py
pysisyphus.egg-info/PKG-INFO
pysisyphus.egg-info/SOURCES.txt
pysisyphus.egg-info/dependency_links.txt
pysisyphus.egg-info/entry_points.txt
pysisyphus.egg-info/requires.txt
pysisyphus.egg-info/top_level.txt
pysisyphus/basis_library/minao.json
pysisyphus/basis_library/parse_minao.py
pysisyphus/benchmarks/Benchmark.py
pysisyphus/benchmarks/__init__.py
pysisyphus/benchmarks/data.py
pysisyphus/calculators/AFIR.py
pysisyphus/calculators/AnaPot.py
pysisyphus/calculators/AnaPot2.py
pysisyphus/calculators/AnaPot3.py
pysisyphus/calculators/AnaPot4.py
pysisyphus/calculators/AnaPotBase.py
pysisyphus/calculators/AnaPotCBM.py
pysisyphus/calculators/AtomAtomTransTorque.py
pysisyphus/calculators/Calculator.py
pysisyphus/calculators/CerjanMiller.py
pysisyphus/calculators/Composite.py
pysisyphus/calculators/ConicalIntersection.py
pysisyphus/calculators/DFTBp.py
pysisyphus/calculators/Dalton.py
pysisyphus/calculators/Dimer.py
pysisyphus/calculators/Dummy.py
pysisyphus/calculators/EGO.py
pysisyphus/calculators/EnergyMin.py
pysisyphus/calculators/ExternalPotential.py
pysisyphus/calculators/FakeASE.py
pysisyphus/calculators/FourWellAnaPot.py
pysisyphus/calculators/FreeEndNEBPot.py
pysisyphus/calculators/Gaussian09.py
pysisyphus/calculators/Gaussian16.py
pysisyphus/calculators/HardSphere.py
pysisyphus/calculators/IDPPCalculator.py
pysisyphus/calculators/IPIClient.py
pysisyphus/calculators/IPIServer.py
pysisyphus/calculators/LEPSBase.py
pysisyphus/calculators/LEPSExpr.py
pysisyphus/calculators/LennardJones.py
pysisyphus/calculators/MOPAC.py
pysisyphus/calculators/MullerBrownSympyPot.py
pysisyphus/calculators/MultiCalc.py
pysisyphus/calculators/OBabel.py
pysisyphus/calculators/ONIOMv2.py
pysisyphus/calculators/ORCA.py
pysisyphus/calculators/ORCA5.py
pysisyphus/calculators/OpenMM.py
pysisyphus/calculators/OpenMolcas.py
pysisyphus/calculators/OverlapCalculator.py
pysisyphus/calculators/Psi4.py
pysisyphus/calculators/PyPsi4.py
pysisyphus/calculators/PySCF.py
pysisyphus/calculators/PyXTB.py
pysisyphus/calculators/QCEngine.py
pysisyphus/calculators/Rastrigin.py
pysisyphus/calculators/Remote.py
pysisyphus/calculators/Rosenbrock.py
pysisyphus/calculators/SocketCalc.py
pysisyphus/calculators/TIP3P.py
pysisyphus/calculators/TransTorque.py
pysisyphus/calculators/Turbomole.py
pysisyphus/calculators/VRIPot.py
pysisyphus/calculators/WFOWrapper.py
pysisyphus/calculators/WFOWrapper2.py
pysisyphus/calculators/XTB.py
pysisyphus/calculators/__init__.py
pysisyphus/calculators/parser.py
pysisyphus/cos/AdaptiveNEB.py
pysisyphus/cos/ChainOfStates.py
pysisyphus/cos/FreeEndNEB.py
pysisyphus/cos/FreezingString.py
pysisyphus/cos/GrowingChainOfStates.py
pysisyphus/cos/GrowingNT.py
pysisyphus/cos/GrowingString.py
pysisyphus/cos/NEB.py
pysisyphus/cos/SimpleZTS.py
pysisyphus/cos/__init__.py
pysisyphus/db/__init__.py
pysisyphus/db/generate_db.py
pysisyphus/db/helpers.py
pysisyphus/db/level.py
pysisyphus/db/molecules.py
pysisyphus/db/guess/14dioxane.xyz
pysisyphus/db/guess/acetone.xyz
pysisyphus/db/guess/acetonitrile.xyz
pysisyphus/db/guess/chloroform.xyz
pysisyphus/db/guess/dichloromethane.xyz
pysisyphus/db/guess/tetrahydrofuran.xyz
pysisyphus/db/guess/water.xyz
pysisyphus/db/levels/b973c_orca/14dioxane.xyz
pysisyphus/db/levels/b973c_orca/acetone.xyz
pysisyphus/db/levels/b973c_orca/acetonitrile.xyz
pysisyphus/db/levels/b973c_orca/chloroform.xyz
pysisyphus/db/levels/b973c_orca/dichloromethane.xyz
pysisyphus/db/levels/b973c_orca/tetrahydrofuran.xyz
pysisyphus/db/levels/b973c_orca/water.xyz
pysisyphus/db/levels/gfn0_xtb/14dioxane.xyz
pysisyphus/db/levels/gfn0_xtb/acetone.xyz
pysisyphus/db/levels/gfn0_xtb/acetonitrile.xyz
pysisyphus/db/levels/gfn0_xtb/chloroform.xyz
pysisyphus/db/levels/gfn0_xtb/dichloromethane.xyz
pysisyphus/db/levels/gfn0_xtb/tetrahydrofuran.xyz
pysisyphus/db/levels/gfn0_xtb/water.xyz
pysisyphus/db/levels/gfn1_xtb/14dioxane.xyz
pysisyphus/db/levels/gfn1_xtb/acetone.xyz
pysisyphus/db/levels/gfn1_xtb/acetonitrile.xyz
pysisyphus/db/levels/gfn1_xtb/chloroform.xyz
pysisyphus/db/levels/gfn1_xtb/dichloromethane.xyz
pysisyphus/db/levels/gfn1_xtb/tetrahydrofuran.xyz
pysisyphus/db/levels/gfn1_xtb/water.xyz
pysisyphus/db/levels/gfn2_xtb/14dioxane.xyz
pysisyphus/db/levels/gfn2_xtb/acetone.xyz
pysisyphus/db/levels/gfn2_xtb/acetonitrile.xyz
pysisyphus/db/levels/gfn2_xtb/chloroform.xyz
pysisyphus/db/levels/gfn2_xtb/dichloromethane.xyz
pysisyphus/db/levels/gfn2_xtb/tetrahydrofuran.xyz
pysisyphus/db/levels/gfn2_xtb/water.xyz
pysisyphus/drivers/__init__.py
pysisyphus/drivers/afir.py
pysisyphus/drivers/barriers.py
pysisyphus/drivers/birkholz.py
pysisyphus/drivers/cluster.py
pysisyphus/drivers/diabatization.py
pysisyphus/drivers/merge.py
pysisyphus/drivers/opt.py
pysisyphus/drivers/perf.py
pysisyphus/drivers/pka.py
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pysisyphus/drivers/rates.py
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pysisyphus/drivers/thermo.py
pysisyphus/dynamics/Gaussian.py
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pysisyphus/dynamics/driver.py
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pysisyphus/dynamics/rattle.py
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pysisyphus/geom_library/01_h2o.xyz
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pysisyphus/geom_library/09_htransfer_product.xyz
pysisyphus/geom_library/10_po_diss_product_xtbopt.xyz
pysisyphus/geom_library/SulfateInSolution.xyz
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pysisyphus/geom_library/acetaldehyd_oniom_opt.xyz
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pysisyphus/geom_library/ar14cluster.xyz
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pysisyphus/geom_library/azetidine_guess.xyz
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pysisyphus/geom_library/azetidine_not_opt.xyz
pysisyphus/geom_library/azetidine_xtbopt.xyz
pysisyphus/geom_library/bare_solvated.xyz
pysisyphus/geom_library/benzene.xyz
pysisyphus/geom_library/benzene_and_chlorine.xyz
pysisyphus/geom_library/benzene_and_no.xyz
pysisyphus/geom_library/benzene_bp86sto3g_opt.xyz
pysisyphus/geom_library/benzene_pm6_opt.xyz
pysisyphus/geom_library/benzene_shaken.xyz
pysisyphus/geom_library/biaryl_bare_pm6_splined_hei.xyz
pysisyphus/geom_library/bonded_frag_test.xyz
pysisyphus/geom_library/butadiene_hf_sto3g.xyz
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tests_staging/test_g16_calc/double_mol_ch2s/gaussian16.log
tests_staging/test_g16_calc/double_mol_lif/gaussian16.log
tests_staging/test_gad/test_gad.py
tests_staging/test_gdiis/test_gdiis.py
tests_staging/test_geometry/benzene.gjf
tests_staging/test_geometry/benzene.xyz
tests_staging/test_geometry/std_orient.trj
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tests_staging/test_hungarian/benzene.xyz
tests_staging/test_hungarian/benzene_mod.xyz
tests_staging/test_hungarian/test_hungarian.py
tests_staging/test_intcoord_derivatives/test_intcoord_derivatives.py
tests_staging/test_intcoords/forces
tests_staging/test_intcoords/hessian
tests_staging/test_intcoords/test_intcoords.py
tests_staging/test_internal_coordinates/azetidine_gaussian_internals
tests_staging/test_internal_coordinates/berny_pyscf.py
tests_staging/test_internal_coordinates/bernytest.py
tests_staging/test_internal_coordinates/compare_geometric.py
tests_staging/test_internal_coordinates/printer.py
tests_staging/test_internal_coordinates/runo_coords
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tests_staging/test_internals2/barerfo.py
tests_staging/test_interpolate/bare_split.image_000.xyz
tests_staging/test_interpolate/bare_split.image_056.xyz
tests_staging/test_interpolate/test_interpolate.py
tests_staging/test_ipi_sock/ipiopt/conf.py
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tests_staging/test_linesearch/test_linesearch.py
tests_staging/test_matched_rmsd/eins.xyz
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tests_staging/test_matched_rmsd/zwei.xyz
tests_staging/test_molcas_s1_opt/butadien_vdzp.RasOrb
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tests_staging/test_molcas_s1_opt/trans_butadien.xyz
tests_staging/test_networkx/test_networkx.py
tests_staging/test_oniom_opt/test_oniom_opt.py
tests_staging/test_optimizers/test_optimizers.py
tests_staging/test_orca_ch2s_wfo/test_orca_ch2s_wfo.py
tests_staging/test_orca_hcn_iso_yaml/hcn.xyz
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tests_staging/test_orca_hcn_iso_yaml/nhc.xyz
tests_staging/test_orca_hcn_iso_yaml/run_test.sh
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tests_staging/test_orca_track/test_orca_track.py
tests_staging/test_pdb_opt/add_hydrogens.py
tests_staging/test_prfo/prfo.py
tests_staging/test_prfo/test_prfo.py
tests_staging/test_prfo_htransfer/01_pd_fd_neb.yaml
tests_staging/test_prfo_htransfer/cycle_045.input.trj
tests_staging/test_procrustes/test_procrustes.py
tests_staging/test_psi4/test_psi4.py
tests_staging/test_pyscf/test_pyscf.py
tests_staging/test_pyxtb/test_pyxtb.py
tests_staging/test_redox/test_redox.py
tests_staging/test_rest_step_alg/test_rest_step_alg.py
tests_staging/test_rev_cut_mckee/test_rev_cut_mckee.py
tests_staging/test_rsa/test_rsa.py
tests_staging/test_rsprfo_pred/test_rsprfo_pred.py
tests_staging/test_sqnm/test_sqnm.py
tests_staging/test_turbo_butadien_td_opt/test_turbo_butadien_td_opt.py
tests_staging/test_turbo_butadien_td_opt/butadiene/basis
tests_staging/test_turbo_butadien_td_opt/butadiene/butadiene_hf_sto3g.xyz
tests_staging/test_turbo_butadien_td_opt/butadiene/control
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tests_staging/test_turbo_butadien_td_opt/butadiene/mos
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/CCO0--1--1---0
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/CCR0--1--1---0
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tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/CCX0--1--1---0
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/CCl0o-1--1---0
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/auxbasis
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tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/mos
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/restart.cc
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/statistics
tests_staging/test_turbo_butadien_td_opt/butadiene_cc2/statistics.ricc2
tests_staging/test_turbo_butadien_td_opt/butadiene_twist/02_buta_twist.xyz
tests_staging/test_turbo_butadien_td_opt/butadiene_twist/basis
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tests_staging/test_turbo_butadien_td_opt/butadiene_twist/mos
tests_staging/test_turbomole/h2o.xyz
tests_staging/test_turbomole/h2o_gradient.ref
tests_staging/test_turbomole/test_turbomole.py
tests_staging/test_turbomole/benzene_3states/auxbasis
tests_staging/test_turbomole/benzene_3states/basis
tests_staging/test_turbomole/benzene_3states/ciss_a
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tests_staging/test_turbomole/benzene_3states/coord
tests_staging/test_turbomole/benzene_3states/energy
tests_staging/test_turbomole/benzene_3states/fort.11
tests_staging/test_turbomole/benzene_3states/gradient
tests_staging/test_turbomole/benzene_3states/hessapprox
tests_staging/test_turbomole/benzene_3states/mos
tests_staging/test_turbomole/benzene_3states/statistics
tests_staging/test_turbomole/benzene_3states/wherefrom
tests_staging/test_turbomole/h2o1_wfoverlap/basis
tests_staging/test_turbomole/h2o1_wfoverlap/ciss_a
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tests_staging/test_turbomole/h2o1_wfoverlap/h2o1.xyz
tests_staging/test_turbomole/h2o1_wfoverlap/molcas.input.seward
tests_staging/test_turbomole/h2o1_wfoverlap/mos
tests_staging/test_turbomole/h2o1_wfoverlap/statistics
tests_staging/test_turbomole/h2o2_wfoverlap/basis
tests_staging/test_turbomole/h2o2_wfoverlap/ciss_a
tests_staging/test_turbomole/h2o2_wfoverlap/control
tests_staging/test_turbomole/h2o2_wfoverlap/coord
tests_staging/test_turbomole/h2o2_wfoverlap/energy
tests_staging/test_turbomole/h2o2_wfoverlap/h2o2.xyz
tests_staging/test_turbomole/h2o2_wfoverlap/molcas.input.seward
tests_staging/test_turbomole/h2o2_wfoverlap/mos
tests_staging/test_turbomole/h2o2_wfoverlap/statistics
tests_staging/test_turbomole/h2o_forces/auxbasis
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tests_staging/test_turbomole/h2o_forces/mos
tests_staging/test_turbomole_benzene_tda_yaml/benzene_bp86sto3g_opt.xyz
tests_staging/test_turbomole_benzene_tda_yaml/test_turbomole_hcn_tda_yaml.yaml
tests_staging/test_turbomole_benzene_tda_yaml/control_path_tda/auxbasis
tests_staging/test_turbomole_benzene_tda_yaml/control_path_tda/basis
tests_staging/test_turbomole_benzene_tda_yaml/control_path_tda/control
tests_staging/test_turbomole_benzene_tda_yaml/control_path_tda/coord
tests_staging/test_turbomole_benzene_tda_yaml/control_path_tda/mos
tests_staging/test_turbomole_hcn_iso_yaml/hcn.xyz
tests_staging/test_turbomole_hcn_iso_yaml/hcn_iso_ts.xyz
tests_staging/test_turbomole_hcn_iso_yaml/nhc.xyz
tests_staging/test_turbomole_hcn_iso_yaml/test_turbomole_hcn_iso_yaml.yaml
tests_staging/test_turbomole_hcn_iso_yaml/control_path/basis
tests_staging/test_turbomole_hcn_iso_yaml/control_path/control
tests_staging/test_turbomole_hcn_iso_yaml/control_path/coord
tests_staging/test_turbomole_hcn_iso_yaml/control_path/hcn.xyz
tests_staging/test_turbomole_hcn_iso_yaml/control_path/mos
tests_staging/test_xtb_benzene/gradient.reference
tests_staging/test_xtb_benzene/test_xtb_benzene.py
tests_staging/test_xtb_benzene_opt/benzene_distorted.gjf
tests_staging/test_xtb_benzene_opt/benzene_distorted.xyz
tests_staging/test_xtb_benzene_opt/test_xtb_benzene_opt.yaml
tests_staging/test_xtb_benzene_opt/xtb_ref/.xtboptok
tests_staging/test_xtb_benzene_opt/xtb_ref/charges
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tests_staging/test_xtb_benzene_opt/xtb_ref/wbo
tests_staging/test_xtb_benzene_opt/xtb_ref/xtbopt.xyz
tests_staging/test_xtb_benzene_opt/xtb_ref/xtbrestart
tests_staging/test_xtb_biaryl_iso/15_tpss_tzvp_full_scan_acn.013.xyz
tests_staging/test_xtb_biaryl_iso/15_tpss_tzvp_full_scan_acn.024.xyz
tests_staging/test_xtb_biaryl_iso/15_tpss_tzvp_full_scan_acn_013_xtb.xyz
tests_staging/test_xtb_biaryl_iso/15_tpss_tzvp_full_scan_acn_024_xtb.xyz
tests_staging/test_xtb_biaryl_iso/dihedral_neb.yaml
tests_staging/test_xtb_hcn_iso/test_xtb_hcn_iso.py
tests_staging/test_xtb_hcn_iso_yaml/hcn.xyz
tests_staging/test_xtb_hcn_iso_yaml/hcn_iso_ts.xyz
tests_staging/test_xtb_hcn_iso_yaml/nhc.xyz
tests_staging/test_xtb_hcn_iso_yaml/run_test.sh
tests_staging/test_xtb_hcn_iso_yaml/test_xtb_hcn_iso.yaml
tests_staging/test_xtb_hcn_iso_yaml/test_xtb_hcn_iso.yaml.backup
tests_staging/test_xtb_hcn_iso_yaml/test_xtb_hcn_iso_dask.yaml
tests_staging/test_xtb_hcn_iso_yaml/test_xtb_hcn_iso_fire.yaml
tests_staging/test_xtb_hcn_iso_yaml/test_xtb_hcn_iso_qm.yaml