pyproject.toml
qcarchivetesting/__init__.py
qcarchivetesting/data_generator.py
qcarchivetesting/helpers.py
qcarchivetesting/pytest_config.py
qcarchivetesting/test_full_gridoptimization.py
qcarchivetesting/test_full_manybody.py
qcarchivetesting/test_full_neb.py
qcarchivetesting/test_full_optimization.py
qcarchivetesting/test_full_reaction.py
qcarchivetesting/test_full_singlepoint.py
qcarchivetesting/test_full_torsiondrive.py
qcarchivetesting/testing_classes.py
qcarchivetesting/testing_fixtures.py
qcarchivetesting.egg-info/PKG-INFO
qcarchivetesting.egg-info/SOURCES.txt
qcarchivetesting.egg-info/dependency_links.txt
qcarchivetesting.egg-info/entry_points.txt
qcarchivetesting.egg-info/requires.txt
qcarchivetesting.egg-info/top_level.txt
qcarchivetesting/config_files/gha_fractal_compute.yaml
qcarchivetesting/config_files/gha_fractal_oldcompute_dask.yaml
qcarchivetesting/config_files/gha_fractal_oldcompute_parsl.yaml
qcarchivetesting/config_files/gha_fractal_oldcompute_pool.yaml
qcarchivetesting/config_files/gha_fractal_server.yaml
qcarchivetesting/config_files/qcf_basic.yaml
qcarchivetesting/hash_data/dict_hash_test_data.json.xz
qcarchivetesting/hash_data/generate_random.py
qcarchivetesting/migration_data/empty_v0.15.8.sql_dump
qcarchivetesting/migration_data/qcfractal_config_v0.15.8.yaml
qcarchivetesting/molecule_data/benzene_dimer.json
qcarchivetesting/molecule_data/go_C4H4N2OS.json
qcarchivetesting/molecule_data/go_C6H5N3.json
qcarchivetesting/molecule_data/go_H3NS.json
qcarchivetesting/molecule_data/hooh.json
qcarchivetesting/molecule_data/neon_tetramer.json
qcarchivetesting/molecule_data/peroxide2.json
qcarchivetesting/molecule_data/rxn_H.json
qcarchivetesting/molecule_data/rxn_H2.json
qcarchivetesting/molecule_data/rxn_H2O.json
qcarchivetesting/molecule_data/rxn_O2.json
qcarchivetesting/molecule_data/td_C7H8N2OS_1.json
qcarchivetesting/molecule_data/td_C7H8N2OS_2.json
qcarchivetesting/molecule_data/td_C9H11NO2_0.json
qcarchivetesting/molecule_data/td_C9H11NO2_1.json
qcarchivetesting/molecule_data/td_C9H11NO2_2.json
qcarchivetesting/molecule_data/td_C9H11NO2_3.json
qcarchivetesting/molecule_data/td_C9H11NO2_4.json
qcarchivetesting/molecule_data/td_C9H11NO2_5.json
qcarchivetesting/molecule_data/td_C9H11NO2_6.json
qcarchivetesting/molecule_data/td_C9H11NO2_7.json
qcarchivetesting/molecule_data/td_C9H11NO2_8.json
qcarchivetesting/molecule_data/td_C9H11NO2_9.json
qcarchivetesting/molecule_data/water_dimer_minima.json
qcarchivetesting/molecule_data/water_dimer_minima.psimol
qcarchivetesting/molecule_data/water_dimer_stretch.json
qcarchivetesting/molecule_data/water_dimer_stretch.psimol
qcarchivetesting/molecule_data/water_dimer_stretch2.json
qcarchivetesting/molecule_data/water_dimer_stretch2.psimol
qcarchivetesting/molecule_data/water_stacked.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_0.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_1.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_10.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_11.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_12.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_13.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_14.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_15.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_16.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_17.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_18.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_19.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_2.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_20.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_3.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_4.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_5.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_6.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_7.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_8.json
qcarchivetesting/molecule_data/neb/neb_C3H2N_9.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_0.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_1.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_10.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_11.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_12.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_13.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_14.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_15.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_16.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_17.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_18.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_19.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_2.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_20.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_3.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_4.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_5.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_6.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_7.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_8.json
qcarchivetesting/molecule_data/neb/neb_C4H3N2_9.json
qcarchivetesting/molecule_data/neb/neb_HCN_0.json
qcarchivetesting/molecule_data/neb/neb_HCN_1.json
qcarchivetesting/molecule_data/neb/neb_HCN_10.json
qcarchivetesting/molecule_data/neb/neb_HCN_2.json
qcarchivetesting/molecule_data/neb/neb_HCN_3.json
qcarchivetesting/molecule_data/neb/neb_HCN_4.json
qcarchivetesting/molecule_data/neb/neb_HCN_5.json
qcarchivetesting/molecule_data/neb/neb_HCN_6.json
qcarchivetesting/molecule_data/neb/neb_HCN_7.json
qcarchivetesting/molecule_data/neb/neb_HCN_8.json
qcarchivetesting/molecule_data/neb/neb_HCN_9.json
qcarchivetesting/procedure_data/clean.py
qcarchivetesting/procedure_data/gen_all.sh
qcarchivetesting/procedure_data/generate_gridoptimization.py
qcarchivetesting/procedure_data/generate_manybody.py
qcarchivetesting/procedure_data/generate_neb.py
qcarchivetesting/procedure_data/generate_optimization.py
qcarchivetesting/procedure_data/generate_reaction.py
qcarchivetesting/procedure_data/generate_singlepoint.py
qcarchivetesting/procedure_data/generate_torsiondrive.py
qcarchivetesting/procedure_data/go_C4H4N2OS_mopac_pm6.json.xz
qcarchivetesting/procedure_data/go_H2O2_psi4_b3lyp.json.xz
qcarchivetesting/procedure_data/go_H2O2_psi4_pbe.json.xz
qcarchivetesting/procedure_data/go_H3NS_psi4_pbe.json.xz
qcarchivetesting/procedure_data/mb_cp_he4_psi4_mp2.json.xz
qcarchivetesting/procedure_data/mb_none_he4_psi4_mp2.json.xz
qcarchivetesting/procedure_data/neb_HCN_psi4_b3lyp_opt3.json.xz
qcarchivetesting/procedure_data/neb_HCN_psi4_pbe.json.xz
qcarchivetesting/procedure_data/neb_HCN_psi4_pbe0_opt1.json.xz
qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt2.json.xz
qcarchivetesting/procedure_data/neb_HCN_psi4_pbe_opt_diff.json.xz
qcarchivetesting/procedure_data/opt_psi4_benzene.json.xz
qcarchivetesting/procedure_data/opt_psi4_fluoroethane_notraj.json.xz
qcarchivetesting/procedure_data/opt_psi4_methane_sometraj.json.xz
qcarchivetesting/procedure_data/rxn_H2O_psi4_b3lyp_sp.json.xz
qcarchivetesting/procedure_data/rxn_H2O_psi4_mp2_opt.json.xz
qcarchivetesting/procedure_data/rxn_H2O_psi4_mp2_optsp.json.xz
qcarchivetesting/procedure_data/rxn_H2_psi4_b3lyp_sp.json.xz
qcarchivetesting/procedure_data/sp_psi4_benzene_energy_1.json.xz
qcarchivetesting/procedure_data/sp_psi4_benzene_energy_2.json.xz
qcarchivetesting/procedure_data/sp_psi4_benzene_energy_3.json.xz
qcarchivetesting/procedure_data/sp_psi4_fluoroethane_wfn.json.xz
qcarchivetesting/procedure_data/sp_psi4_h2_b3lyp_nativefiles.json.xz
qcarchivetesting/procedure_data/sp_psi4_peroxide_energy_wfn.json.xz
qcarchivetesting/procedure_data/sp_psi4_water_energy.json.xz
qcarchivetesting/procedure_data/sp_psi4_water_gradient.json.xz
qcarchivetesting/procedure_data/sp_psi4_water_hessian.json.xz
qcarchivetesting/procedure_data/sp_rdkit_benzene_energy.json.xz
qcarchivetesting/procedure_data/sp_rdkit_water_energy.json.xz
qcarchivetesting/procedure_data/td_C9H11NO2_mopac_pm6.json.xz
qcarchivetesting/procedure_data/td_H2O2_mopac_pm6.json.xz
qcarchivetesting/procedure_data/td_H2O2_psi4_pbe.json.xz
qcarchivetesting/procedure_data/td_H2O2_psi4_pbe0.json.xz
qcarchivetesting/wavefunction_data/psi4_fluoroethane.json
qcarchivetesting/wavefunction_data/psi4_peroxide.json