LICENSE
pyproject.toml
readme.md
src/qm_atlas/__init__.py
src/qm_atlas/__main__.py
src/qm_atlas/constants.py
src/qm_atlas/software_environment.py
src/qm_atlas/units.py
src/qm_atlas/utils.py
src/qm_atlas/version.py
src/qm_atlas.egg-info/PKG-INFO
src/qm_atlas.egg-info/SOURCES.txt
src/qm_atlas.egg-info/dependency_links.txt
src/qm_atlas.egg-info/entry_points.txt
src/qm_atlas.egg-info/requires.txt
src/qm_atlas.egg-info/top_level.txt
src/qm_atlas/command_line/__init__.py
src/qm_atlas/command_line/base_config.py
src/qm_atlas/command_line/pipeline.py
src/qm_atlas/command_line/file_interface/__init__.py
src/qm_atlas/command_line/file_interface/collect_output.py
src/qm_atlas/command_line/file_interface/compound_dir.py
src/qm_atlas/command_line/file_interface/input_check.py
src/qm_atlas/command_line/file_interface/input_file.py
src/qm_atlas/command_line/file_interface/submission_files.py
src/qm_atlas/command_line/file_interface/task_files.py
src/qm_atlas/command_line/pages/add_reference_conformers.py
src/qm_atlas/command_line/pages/aggregate_conformer_properties.py
src/qm_atlas/command_line/pages/align.py
src/qm_atlas/command_line/pages/calculate_boltzmann_weights.py
src/qm_atlas/command_line/pages/cocrystal_screening.py
src/qm_atlas/command_line/pages/collect.py
src/qm_atlas/command_line/pages/conformer_properties.py
src/qm_atlas/command_line/pages/cosmo_pka.py
src/qm_atlas/command_line/pages/cosmotherm_properties.py
src/qm_atlas/command_line/pages/describe.py
src/qm_atlas/command_line/pages/fast_conformers.py
src/qm_atlas/command_line/pages/generate_tautomers.py
src/qm_atlas/command_line/pages/optimize_reference_conformers.py
src/qm_atlas/command_line/pages/protonate.py
src/qm_atlas/command_line/pages/read_input.py
src/qm_atlas/command_line/pages/rescoss_conformers.py
src/qm_atlas/command_line/pages/solvent_screening.py
src/qm_atlas/command_line/utils/__init__.py
src/qm_atlas/command_line/utils/check_results.py
src/qm_atlas/command_line/utils/conformer_selection.py
src/qm_atlas/command_line/utils/extended_precision_sdwriter.py
src/qm_atlas/command_line/utils/format_utils.py
src/qm_atlas/command_line/utils/matomo.py
src/qm_atlas/command_line/utils/output_names.py
src/qm_atlas/command_line/utils/submission.py
src/qm_atlas/resources/__init__.py
src/qm_atlas/resources/default_software_config.yaml
src/qm_atlas/resources/cosmo_solvents/perfluoropyrrole_c0.cosmo
src/qm_atlas/selftest/__init__.py
src/qm_atlas/selftest/__main__.py
src/qm_atlas/selftest/command.py
src/qm_atlas/selftest/support.py
src/qm_atlas/selftest/suite/conftest.py
src/qm_atlas/selftest/suite/context.py
src/qm_atlas/selftest/suite/test_blabber.py
src/qm_atlas/selftest/suite/test_conf_gens.py
src/qm_atlas/selftest/suite/test_cosmo_solubility.py
src/qm_atlas/selftest/suite/test_cosmo_tasks.py
src/qm_atlas/selftest/suite/test_cresset.py
src/qm_atlas/selftest/suite/test_jaguar.py
src/qm_atlas/selftest/suite/test_macromodel_utils.py
src/qm_atlas/selftest/suite/test_moka.py
src/qm_atlas/selftest/suite/test_turbomole.py
src/qm_atlas/selftest/suite/test_unicon.py
src/qm_atlas/selftest/suite/test_xtb.py
src/qm_atlas/selftest/suite/resources/cosmotherm/amidething-confs_c0.cosmo
src/qm_atlas/selftest/suite/resources/cosmotherm/ethanol_c0.cosmo
src/qm_atlas/selftest/suite/resources/cosmotherm/glycine_A_c0.cosmo
src/qm_atlas/selftest/suite/resources/cosmotherm/glycine_BH_c0.cosmo
src/qm_atlas/selftest/suite/resources/cosmotherm/glycine_ZH_c0.cosmo
src/qm_atlas/selftest/suite/resources/cosmotherm/glycine_c0.cosmo
src/qm_atlas/tasks/__init__.py
src/qm_atlas/tasks/align.py
src/qm_atlas/tasks/boltzmann.py
src/qm_atlas/tasks/calculate_properties.py
src/qm_atlas/tasks/common.py
src/qm_atlas/tasks/conformer_generation.py
src/qm_atlas/tasks/cosmo_properties.py
src/qm_atlas/tasks/optimize.py
src/qm_atlas/tasks/protonation.py
src/qm_atlas/tasks/tautomer_generation.py
src/qm_atlas/tasks/utils/__init__.py
src/qm_atlas/tasks/utils/conformer_geometry.py
src/qm_atlas/tasks/utils/parallel.py
src/qm_atlas/workflows/__init__.py
src/qm_atlas/workflows/fast_conformers.py
src/qm_atlas/workflows/optimize_constrained.py
src/qm_atlas/workflows/rescoss_conformers.py
src/qm_atlas/workflows/score_tautomers.py
src/qm_atlas/workflows/utils/__init__.py
src/qm_atlas/workflows/utils/filters.py
src/qm_atlas/workflows/utils/properties.py
src/qm_atlas/wrappers/__init__.py
src/qm_atlas/wrappers/common.py
src/qm_atlas/wrappers/corina.py
src/qm_atlas/wrappers/cresset.py
src/qm_atlas/wrappers/helpers.py
src/qm_atlas/wrappers/openeye.py
src/qm_atlas/wrappers/torsion_constraints.py
src/qm_atlas/wrappers/unicon.py
src/qm_atlas/wrappers/xtb.py
src/qm_atlas/wrappers/cosmotherm/__init__.py
src/qm_atlas/wrappers/cosmotherm/cosmo_cocrystal.py
src/qm_atlas/wrappers/cosmotherm/cosmo_solubility.py
src/qm_atlas/wrappers/cosmotherm/cosmo_tasks.py
src/qm_atlas/wrappers/cosmotherm/cosmo_utils.py
src/qm_atlas/wrappers/cosmotherm/cpsa.py
src/qm_atlas/wrappers/cosmotherm/interface.py
src/qm_atlas/wrappers/jaguar/__init__.py
src/qm_atlas/wrappers/jaguar/bond_dissociation.py
src/qm_atlas/wrappers/jaguar/common.py
src/qm_atlas/wrappers/jaguar/qm_descriptors.py
src/qm_atlas/wrappers/macromodel/__init__.py
src/qm_atlas/wrappers/macromodel/conformers.py
src/qm_atlas/wrappers/macromodel/macrocycle.py
src/qm_atlas/wrappers/macromodel/utils.py
src/qm_atlas/wrappers/moe/__init__.py
src/qm_atlas/wrappers/moe/conformers.py
src/qm_atlas/wrappers/moka/__init__.py
src/qm_atlas/wrappers/moka/blabber.py
src/qm_atlas/wrappers/moka/moka.py
src/qm_atlas/wrappers/moka/process.py
src/qm_atlas/wrappers/turbomole/__init__.py
src/qm_atlas/wrappers/turbomole/freeh.py
src/qm_atlas/wrappers/turbomole/fukui.py
src/qm_atlas/wrappers/turbomole/jobex.py
src/qm_atlas/wrappers/turbomole/nmr_shielding.py
src/qm_atlas/wrappers/turbomole/single_point.py
src/qm_atlas/wrappers/turbomole/utils.py
src/qm_atlas/wrappers/turbomole/vcd.py
src/qm_atlas/wrappers/turbomole/xtb_opt.py
tests/test_conformer_geometry.py
tests/test_extended_precision_sdwriter.py
tests/test_pka.py
tests/test_torsion_constraints.py
tests/test_utils.py
tests/test_xtb_input.py