├── .git-blame-ignore-revs ├── .gitattributes ├── .github ├── CODEOWNERS ├── CONTRIBUTING.md ├── ISSUE_TEMPLATE │ ├── BUG_REPORT.md │ ├── FEATURE_REQUEST.md │ └── USER_SUPPORT.md ├── PULL_REQUEST_TEMPLATE.md ├── dependabot.yml └── workflows │ ├── CI.yaml │ └── deployment.yaml ├── .gitignore ├── .pre-commit-config.yaml ├── .readthedocs.yaml ├── CITATION.cff ├── CODE_OF_CONDUCT.md ├── CONTRIBUTING.md ├── LICENSE ├── MANIFEST.in ├── README.md ├── codecov.yml ├── devtools ├── conda-envs │ ├── deployment.yaml │ ├── deployment_openeye.yaml │ ├── docs-env.yaml │ ├── no_openeye.yaml │ └── test-env.yaml └── scripts │ └── build_cookiecutter_json.py ├── docs ├── Makefile ├── _static │ └── README.md ├── _templates │ ├── README.md │ └── autosummary │ │ ├── class.rst │ │ └── module.rst ├── conf.py ├── developers │ └── schemas.md ├── getting-started │ ├── bespoke-cli.md │ ├── faq.md │ ├── installation.md │ └── quick-start.md ├── index.md ├── make.bat ├── refs.bib ├── releasehistory.md └── users │ ├── bespoke-executor.md │ ├── bespoke-results.md │ ├── bespoke-workflows.md │ ├── img │ └── theory │ │ ├── fragments.svg │ │ ├── rotatable_nonterminal_bonds.svg │ │ ├── smirks.svg │ │ ├── smirks_src.svg │ │ ├── symmetry_classes.svg │ │ └── tyk2_shared_core.svg │ └── theory.md ├── openff └── bespokefit │ ├── __init__.py │ ├── _pydantic.py │ ├── _tests │ ├── __init__.py │ ├── cli │ │ ├── __init__.py │ │ ├── conftest.py │ │ ├── executor │ │ │ ├── __init__.py │ │ │ ├── test_launch.py │ │ │ ├── test_list.py │ │ │ ├── test_retrieve.py │ │ │ ├── test_run.py │ │ │ ├── test_submit.py │ │ │ └── test_watch.py │ │ ├── test_cache.py │ │ ├── test_combine.py │ │ ├── test_prepare.py │ │ ├── test_utilities.py │ │ └── test_worker.py │ ├── conftest.py │ ├── executor │ │ ├── __init__.py │ │ ├── conftest.py │ │ ├── mocking │ │ │ ├── __init__.py │ │ │ └── celery.py │ │ ├── services │ │ │ ├── __init__.py │ │ │ ├── conftest.py │ │ │ ├── coordinator │ │ │ │ ├── __init__.py │ │ │ │ ├── conftest.py │ │ │ │ ├── test_app.py │ │ │ │ ├── test_models.py │ │ │ │ ├── test_stages.py │ │ │ │ ├── test_storage.py │ │ │ │ ├── test_utils.py │ │ │ │ └── test_workers.py │ │ │ ├── fragmenter │ │ │ │ ├── __init__.py │ │ │ │ ├── conftest.py │ │ │ │ ├── test_app.py │ │ │ │ ├── test_cache.py │ │ │ │ └── test_worker.py │ │ │ ├── optimizer │ │ │ │ ├── __init__.py │ │ │ │ ├── conftest.py │ │ │ │ ├── test_app.py │ │ │ │ └── test_worker.py │ │ │ ├── qcgenerator │ │ │ │ ├── __init__.py │ │ │ │ ├── conftest.py │ │ │ │ ├── test_app.py │ │ │ │ ├── test_cache.py │ │ │ │ ├── test_qcengine.py │ │ │ │ └── test_worker.py │ │ │ ├── test_gateway.py │ │ │ ├── test_models.py │ │ │ ├── test_settings.py │ │ │ └── test_stages.py │ │ ├── test_client.py │ │ ├── test_executor.py │ │ └── utilities │ │ │ ├── __init__.py │ │ │ ├── test_celery.py │ │ │ ├── test_depiction.py │ │ │ ├── test_redis.py │ │ │ └── test_utilities.py │ ├── fragmentation │ │ ├── __init__.py │ │ └── test_base.py │ ├── optimizers │ │ ├── __init__.py │ │ ├── forcebalance │ │ │ ├── __init__.py │ │ │ ├── test_factories.py │ │ │ ├── test_forcebalance.py │ │ │ └── test_templates.py │ │ ├── test_base.py │ │ └── test_model.py │ ├── schema │ │ ├── __init__.py │ │ ├── test_fitting.py │ │ ├── test_results.py │ │ ├── test_smirnoff.py │ │ └── test_targets.py │ ├── utilities │ │ ├── __init__.py │ │ ├── test_molecule.py │ │ ├── test_smirks.py │ │ ├── test_smirnoff.py │ │ └── test_tempcd.py │ └── workflows │ │ ├── __init__.py │ │ └── test_bespoke.py │ ├── _version.py │ ├── cli │ ├── __init__.py │ ├── cache.py │ ├── cli.py │ ├── combine.py │ ├── executor │ │ ├── __init__.py │ │ ├── _executor.py │ │ ├── launch.py │ │ ├── list.py │ │ ├── retrieve.py │ │ ├── run.py │ │ ├── submit.py │ │ └── watch.py │ ├── prepare.py │ ├── utilities.py │ └── worker.py │ ├── data │ ├── schemas │ │ ├── debug.json │ │ └── default.json │ ├── templates │ │ └── force-balance │ │ │ ├── ab-initio-target.txt │ │ │ ├── opt-geo-options.txt │ │ │ ├── opt-geo-target.txt │ │ │ ├── optimize.txt │ │ │ ├── torsion-profile-target.txt │ │ │ └── vibration-target.txt │ └── test │ │ ├── force-balance │ │ ├── complete.out │ │ ├── error.out │ │ └── running.out │ │ ├── force-fields │ │ └── bespoke.offxml │ │ ├── miscellaneous │ │ └── qcfractal.yaml │ │ ├── molecules │ │ ├── OCCO.sdf │ │ ├── bace │ │ │ ├── bace.sdf │ │ │ ├── bace_frag1.sdf │ │ │ ├── bace_frag2.sdf │ │ │ └── bace_parent.sdf │ │ ├── ethane.sdf │ │ └── ethanol.sdf │ │ └── schemas │ │ ├── hessian_collection.json │ │ ├── optimization_collection.json │ │ └── torsion_collection.json │ ├── exceptions.py │ ├── executor │ ├── __init__.py │ ├── client.py │ ├── executor.py │ ├── services │ │ ├── __init__.py │ │ ├── coordinator │ │ │ ├── __init__.py │ │ │ ├── app.py │ │ │ ├── models.py │ │ │ ├── stages.py │ │ │ ├── storage.py │ │ │ ├── utils.py │ │ │ └── worker.py │ │ ├── fragmenter │ │ │ ├── __init__.py │ │ │ ├── app.py │ │ │ ├── cache.py │ │ │ ├── models.py │ │ │ └── worker.py │ │ ├── gateway.py │ │ ├── models.py │ │ ├── optimizer │ │ │ ├── __init__.py │ │ │ ├── app.py │ │ │ ├── models.py │ │ │ └── worker.py │ │ └── qcgenerator │ │ │ ├── __init__.py │ │ │ ├── app.py │ │ │ ├── cache.py │ │ │ ├── models.py │ │ │ ├── qcengine.py │ │ │ └── worker.py │ └── utilities │ │ ├── __init__.py │ │ ├── _utilities.py │ │ ├── celery.py │ │ ├── depiction.py │ │ ├── redis.py │ │ └── typing.py │ ├── fragmentation │ ├── __init__.py │ └── base.py │ ├── optimizers │ ├── __init__.py │ ├── base.py │ ├── forcebalance │ │ ├── __init__.py │ │ ├── factories.py │ │ ├── forcebalance.py │ │ └── templates.py │ └── model.py │ ├── schema │ ├── __init__.py │ ├── data.py │ ├── fitting.py │ ├── optimizers.py │ ├── results.py │ ├── schema.py │ ├── smirnoff.py │ ├── targets.py │ └── tasks.py │ ├── utilities │ ├── __init__.py │ ├── _settings.py │ ├── logging.py │ ├── molecule.py │ ├── parallel.py │ ├── smirks.py │ ├── smirnoff.py │ └── tempcd.py │ └── workflows │ ├── __init__.py │ └── bespoke.py ├── setup.cfg ├── setup.py └── 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