LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
THIRD_PARTY_LICENSES/AIMNet2-LICENSE
THIRD_PARTY_LICENSES/AIMNet2-PROVENANCE.md
benchmarks/clustering_distances/dataset.json
benchmarks/clustering_distances/structures.xyz
benchmarks/clustering_scientific/analysis/summary.json
benchmarks/clustering_scientific/data/mpconf196gen/CAMVES_I_crest_conformers.xyz
benchmarks/clustering_scientific/data/mpconf196gen/FGG55_crest_conformers.xyz
benchmarks/clustering_scientific/data/mpconf196gen/WG01_crest_conformers.xyz
benchmarks/clustering_scientific/meta_analysis/meta_analysis.json
benchmarks/conformer/small.json
benchmarks/conformer/reference/butane_global.xyz
benchmarks/conformer/reference/ethanol_global.xyz
benchmarks/scan_bond/CH3.xyz
benchmarks/scan_bond/Cl.xyz
benchmarks/scan_bond/H.xyz
benchmarks/scan_bond/NH2.xyz
benchmarks/scan_bond/OH.xyz
benchmarks/structure_comparison/structures.xyz
benchmarks/structure_comparison/results/audit.json
benchmarks/structure_comparison/results/summary.json
pyar/Molecule.py
pyar/__init__.py
pyar/aggregate_state.py
pyar/aggregator.py
pyar/backend_capabilities.py
pyar/backend_errors.py
pyar/bonding_analysis.py
pyar/checkvalidity.py
pyar/cli.py
pyar/cli_runtime.py
pyar/energy_gradient_providers.py
pyar/file_manager.py
pyar/geometry_utilities.py
pyar/modern_cli.py
pyar/modern_workflow.py
pyar/molecule_geometry.py
pyar/molecule_io.py
pyar/molecule_merge.py
pyar/neb.py
pyar/optimiser.py
pyar/optimization_request.py
pyar/optional_dependencies.py
pyar/orientation_sampling.py
pyar/property.py
pyar/reaction_analysis.py
pyar/reaction_identity.py
pyar/reaction_request.py
pyar/reaction_state.py
pyar/reaction_trace.py
pyar/reactor.py
pyar/release.py
pyar/representations.py
pyar/run_config.py
pyar/scan.py
pyar/scan_request.py
pyar/similarity.py
pyar/solvation_state.py
pyar/structure_inspection.py
pyar/trial_generation.py
pyar/utility_io.py
pyar/workflow_results.py
pyar/AIMNet2/__init__.py
pyar/AIMNet2/calculators/__init__.py
pyar/AIMNet2/calculators/afir_aimnet.py
pyar/AIMNet2/calculators/aimnet2_ase_opt.py
pyar/AIMNet2/calculators/aimnet2ase.py
pyar/AIMNet2/models/__init__.py
pyar/afir/__init__.py
pyar/afir/restraints.py
pyar/aggregation/__init__.py
pyar/aggregation/request.py
pyar/backends/ASE.py
pyar/backends/__init__.py
pyar/backends/adaptive_geometric.py
pyar/backends/aimnet2_assets.py
pyar/backends/aimnet_2.py
pyar/backends/aiqm1_mlatom.py
pyar/backends/ani.py
pyar/backends/babel.py
pyar/backends/bond_scan.py
pyar/backends/gaussian.py
pyar/backends/geometric.py
pyar/backends/mlatom_aiqm1.py
pyar/backends/mlopt.py
pyar/backends/mopac.py
pyar/backends/orca-afir.py
pyar/backends/orca.py
pyar/backends/orca_aiqm1.py
pyar/backends/orca_methods.py
pyar/backends/orca_scan.py
pyar/backends/psi4.py
pyar/backends/subprocess_utils.py
pyar/backends/turbomole.py
pyar/backends/xtb.py
pyar/backends/xtb_aimnet2.py
pyar/backends/xtb_aiqm1.py
pyar/backends/xtb_turbo.py
pyar/backends/xtb_utils.py
pyar/backends/xtbturbo.py
pyar/benchmarks/__init__.py
pyar/benchmarks/conformer.py
pyar/benchmarks/orca_optts.py
pyar/benchmarks/rgd1_tsopt.py
pyar/benchmarks/ts_optimizer.py
pyar/biases/__init__.py
pyar/biases/afir.py
pyar/biases/collective_coordinates.py
pyar/biases/controller.py
pyar/biases/softmin.py
pyar/conformer/__init__.py
pyar/conformer/comparison.py
pyar/conformer/request.py
pyar/core/__init__.py
pyar/core/geometry.py
pyar/core/molecule.py
pyar/data/__init__.py
pyar/data/atomic_data.py
pyar/data/defualt_parameters.py
pyar/data/new_atomic_data.py
pyar/data/units.py
pyar/data_analysis/__init__.py
pyar/data_analysis/clustering.py
pyar/growth/__init__.py
pyar/growth/reporting.py
pyar/growth/request.py
pyar/growth/service.py
pyar/interface/__init__.py
pyar/interface/mlopt.py
pyar/io/__init__.py
pyar/io/results.py
pyar/io/xyz.py
pyar/microsolvation/__init__.py
pyar/microsolvation/confinement.py
pyar/microsolvation/placement.py
pyar/microsolvation/request.py
pyar/microsolvation/surface.py
pyar/mlatom/__init__.py
pyar/sampling/__init__.py
pyar/sampling/metrics.py
pyar/sampling/rotation.py
pyar/sampling/sphere.py
pyar/sampling/trial_generator.py
pyar/scripts/__init__.py
pyar/scripts/atomic_cluster_benchmark.py
pyar/scripts/basin_memory.py
pyar/scripts/benchmark_clustering.py
pyar/scripts/benchmark_distances.py
pyar/scripts/benchmark_orientations.py
pyar/scripts/cli_meta.py
pyar/scripts/clustering.py
pyar/scripts/compare.py
pyar/scripts/conformer.py
pyar/scripts/conformer_benchmark.py
pyar/scripts/deduplicate.py
pyar/scripts/descriptor.py
pyar/scripts/energy_table.py
pyar/scripts/explore.py
pyar/scripts/grow.py
pyar/scripts/identify.py
pyar/scripts/meta_analyze_clustering_benchmarks.py
pyar/scripts/modern_aggregate.py
pyar/scripts/modern_conformer.py
pyar/scripts/modern_grow.py
pyar/scripts/modern_microsolvate.py
pyar/scripts/modern_path_stage.py
pyar/scripts/modern_react.py
pyar/scripts/modern_solvate.py
pyar/scripts/optimiser.py
pyar/scripts/optimize.py
pyar/scripts/orient.py
pyar/scripts/react.py
pyar/scripts/reaction_trace.py
pyar/scripts/scan_bond.py
pyar/scripts/scientific_clustering_benchmark.py
pyar/scripts/select.py
pyar/scripts/similarity.py
pyar/scripts/split.py
pyar/scripts/summarize_scientific_clustering.py
pyar/scripts/trial_generation.py
pyar/scripts/ts_optimizer_benchmark.py
pyar/scripts/water_cluster_similarity_benchmark.py
pyar/selection/__init__.py
pyar/selection/basin_memory.py
pyar/selection/clusterers.py
pyar/selection/clustering.py
pyar/selection/deduplication.py
pyar/selection/distances.py
pyar/selection/diversity.py
pyar/selection/energy_window.py
pyar/selection/features.py
pyar/selection/policy.py
pyar/selection/reports.py
pyar/selection/structural_distances.py
pyar/solvation/__init__.py
pyar/solvation/request.py
pyar/state/__init__.py
pyar/state/aggregate.py
pyar/state/grow.py
pyar/state/microsolvation.py
pyar/state/reaction.py
pyar/state/solvation.py
pyar/structure_comparison/__init__.py
pyar/structure_comparison/chemical_identity.py
pyar/structure_comparison/coordinate_graph.py
pyar/structure_comparison/coulomb_eigenvalue_rmsd.py
pyar/structure_comparison/deduplication_policy.py
pyar/structure_comparison/equivalence.py
pyar/structure_comparison/fragment_rmsd.py
pyar/structure_comparison/graph_rmsd.py
pyar/structure_comparison/identity.py
pyar/structure_comparison/irmsd.py
pyar/structure_comparison/models.py
pyar/structure_comparison/pairwise.py
pyar/structure_comparison/rmsd.py
pyar/workflows/__init__.py
pyar/workflows/_growth.py
pyar/workflows/aggregate.py
pyar/workflows/conformer.py
pyar/workflows/grow.py
pyar/workflows/microsolvation.py
pyar/workflows/reaction.py
pyar/workflows/reaction_characterization.py
pyar/workflows/scan_bond.py
pyar/workflows/scan_path.py
pyar/workflows/solvation.py
pyar_chem.egg-info/PKG-INFO
pyar_chem.egg-info/SOURCES.txt
pyar_chem.egg-info/dependency_links.txt
pyar_chem.egg-info/entry_points.txt
pyar_chem.egg-info/requires.txt
pyar_chem.egg-info/top_level.txt
tests/test_adaptive_geometric.py
tests/test_adaptive_reaction_p0.py
tests/test_afir_bias.py
tests/test_afir_utils.py
tests/test_aggregate_state.py
tests/test_aggregation_request.py
tests/test_aggregator.py
tests/test_atomic_cluster_benchmark.py
tests/test_babel_backend.py
tests/test_backend_capabilities.py
tests/test_backend_failures.py
tests/test_basin_memory.py
tests/test_bias_controller.py
tests/test_bond_scan_backends.py
tests/test_bonding_analysis.py
tests/test_chemical_identity.py
tests/test_cli.py
tests/test_clustering.py
tests/test_clustering_distance_dataset.py
tests/test_clustering_review.py
tests/test_collective_coordinates.py
tests/test_conformer_benchmark.py
tests/test_conformer_comparison.py
tests/test_conformer_request.py
tests/test_conformer_workflow.py
tests/test_coordinate_graph.py
tests/test_deduplication_policy.py
tests/test_energy_gradient_providers.py
tests/test_formula_generator.py
tests/test_geometric_optimizer.py
tests/test_grow.py
tests/test_meta_analyze_clustering_benchmarks.py
tests/test_microsolvation.py
tests/test_modern_analysis.py
tests/test_modern_cli.py
tests/test_modern_cli_controls.py
tests/test_modern_cli_review.py
tests/test_modern_generation_cli.py
tests/test_modern_optimize.py
tests/test_modern_path_cli.py
tests/test_modern_react.py
tests/test_modern_scan_bond.py
tests/test_modern_utilities.py
tests/test_molecule.py
tests/test_molecule_helpers.py
tests/test_neb.py
tests/test_orca_optts_benchmark.py
tests/test_orca_optts_comparison.py
tests/test_orientation_sampling.py
tests/test_packaging_metadata.py
tests/test_reaction_characterization.py
tests/test_reaction_energy.py
tests/test_reaction_identity.py
tests/test_reaction_review_regressions.py
tests/test_reaction_state.py
tests/test_reaction_trace.py
tests/test_release_tracker.py
tests/test_representations.py
tests/test_rgd1_tsopt_adapter.py
tests/test_scan_bond.py
tests/test_scientific_clustering_benchmark.py
tests/test_scripts_clustering.py
tests/test_scripts_energy_table.py
tests/test_scripts_workflows.py
tests/test_selection_clusterers.py
tests/test_selection_distances.py
tests/test_selection_features.py
tests/test_selection_policy.py
tests/test_selection_reports.py
tests/test_softmin_bias.py
tests/test_solvation.py
tests/test_solvation_request.py
tests/test_solvation_state.py
tests/test_structural_distances.py
tests/test_structure_comparison.py
tests/test_structure_comparison_dataset.py
tests/test_target_layout.py
tests/test_trial_generation.py
tests/test_ts_optimizer_benchmark.py
tests/test_ts_optimizer_pilot_analysis.py
tests/test_ts_optimizer_pilot_runner.py
tests/test_water_cluster_similarity_benchmark.py
tests/test_xtb_interfaces.py