.gitignore
CHANGELOG.md
LICENSE
README.md
TODO.md
env.yml
env_dev.yml
my_env.yml
pyproject.toml
pyrightconfig.json
requirements.txt
setup.py
.github/experiment_workflows/example_workflow.yml
.github/experiment_workflows/on_commit.yml
.github/experiment_workflows/on_draft_release_creation.yml
.github/experiment_workflows/on_tag_creation_or_push.yml
.github/experiment_workflows/run_script_on_commit.yml
.github/workflows/python-publish.yml
examples/notebooks/Example 1 - Introduction to MatGraphDB.ipynb
examples/notebooks/Example 2 - Managing Graphs in MatGraphDB.ipynb
examples/notebooks/Example 3 - Graph Generators in MatgraphDB.ipynb
matgraphdb/__init__.py
matgraphdb/_version.py
matgraphdb.egg-info/PKG-INFO
matgraphdb.egg-info/SOURCES.txt
matgraphdb.egg-info/dependency_links.txt
matgraphdb.egg-info/requires.txt
matgraphdb.egg-info/top_level.txt
matgraphdb/calculations/README.md
matgraphdb/calculations/__init__.py
matgraphdb/calculations/calc_manager.py
matgraphdb/calculations/job_scheduler_generator.py
matgraphdb/calculations/parsers.py
matgraphdb/calculations/slurm_job_launcher.py
matgraphdb/calculations/dft_calcs/__init__.py
matgraphdb/calculations/dft_calcs/calc_generators.py
matgraphdb/calculations/dft_calcs/chargemol_calc_setup.py
matgraphdb/calculations/dft_calcs/generate_calc_dir.py
matgraphdb/calculations/dft_calcs/generate_chargemol.py
matgraphdb/calculations/dft_calcs/remove_wavecar.py
matgraphdb/calculations/mat_calcs/__init__.py
matgraphdb/calculations/mat_calcs/bond_stats_calc.py
matgraphdb/calculations/mat_calcs/bonding_calc.py
matgraphdb/calculations/mat_calcs/chemenv_calc.py
matgraphdb/calculations/mat_calcs/embeddings.py
matgraphdb/calculations/mat_calcs/similarity_calc.py
matgraphdb/calculations/mat_calcs/wyckoff_calc.py
matgraphdb/core/__init__.py
matgraphdb/core/edges.py
matgraphdb/core/generator_store.py
matgraphdb/core/graph_db.py
matgraphdb/core/nodes.py
matgraphdb/core/utils.py
matgraphdb/graph_kit/__init__.py
matgraphdb/graph_kit/data.py
matgraphdb/graph_kit/graph_manager.py
matgraphdb/graph_kit/metadata.py
matgraphdb/graph_kit/nodes.py
matgraphdb/graph_kit/relationships.py
matgraphdb/graph_kit/utils.py
matgraphdb/graph_kit/graph_tool/__init__.py
matgraphdb/graph_kit/graph_tool/graph_tool_analyzer.py
matgraphdb/graph_kit/neo4j/README.md
matgraphdb/graph_kit/neo4j/__init__.py
matgraphdb/graph_kit/neo4j/neo4j_analysis.py
matgraphdb/graph_kit/neo4j/neo4j_experiment_manager.py
matgraphdb/graph_kit/neo4j/neo4j_gds_manager.py
matgraphdb/graph_kit/neo4j/neo4j_manager.py
matgraphdb/graph_kit/neo4j/utils.py
matgraphdb/graph_kit/pyg/__init__.py
matgraphdb/graph_kit/pyg/algo.py
matgraphdb/graph_kit/pyg/callbacks.py
matgraphdb/graph_kit/pyg/encoders.py
matgraphdb/graph_kit/pyg/graph_models.py
matgraphdb/graph_kit/pyg/graph_trainer.py
matgraphdb/graph_kit/pyg/loss.py
matgraphdb/graph_kit/pyg/metrics.py
matgraphdb/graph_kit/pyg/models.py
matgraphdb/graph_kit/pyg/plot_metrics.py
matgraphdb/graph_kit/pyg/trainer.py
matgraphdb/graph_kit/pyg/transforms.py
matgraphdb/graph_kit/pyg/datasets/__init__.py
matgraphdb/materials/__init__.py
matgraphdb/materials/core.py
matgraphdb/materials/edges.py
matgraphdb/materials/nodes/__init__.py
matgraphdb/materials/nodes/generators.py
matgraphdb/materials/nodes/materials.py
matgraphdb/utils/__init__.py
matgraphdb/utils/benchmark_utils.py
matgraphdb/utils/computational_utils.py
matgraphdb/utils/config.py
matgraphdb/utils/config.yml
matgraphdb/utils/core_utils.py
matgraphdb/utils/file_utils.py
matgraphdb/utils/general_utils.py
matgraphdb/utils/math_utils.py
matgraphdb/utils/mp_utils.py
matgraphdb/utils/parquet_tools.py
matgraphdb/utils/plot_utils.py
matgraphdb/utils/torch_utils.py
matgraphdb/utils/chem_utils/__init__.py
matgraphdb/utils/chem_utils/coordination_geometry.py
matgraphdb/utils/chem_utils/periodic.py
matgraphdb/utils/chem_utils/resources/coordination_geometries.parquet
matgraphdb/utils/chem_utils/resources/coordination_geometries_old.parquet
matgraphdb/utils/chem_utils/resources/imputed_periodic_table_values.parquet
matgraphdb/utils/chem_utils/resources/interim_periodic_table_values.parquet
matgraphdb/utils/chem_utils/resources/materials.parquet
matgraphdb/utils/chem_utils/resources/raw_periodic_table_values.parquet
scripts/tmp.py
scripts/github_workflow/utils.py
scripts/github_workflow/workflow_delete_release.py
scripts/github_workflow/workflow_generate_changlog_on_recent_tag.py
scripts/github_workflow/workflow_update_release_body.py
tests/test_edge_store.py
tests/test_graphdb.py
tests/test_material_nodes.py
tests/test_matgraphdb.py
tests/test_node_store.py
tests/test_data/materials/materials_0.parquet