.gitignore
CODE_OF_CONDUCT.md
LICENSE
MANIFEST.in
README.md
SECURITY.md
care_bp_screenshot.png
care_readme_figure.png
codecov.yml
pyproject.toml
.github/ISSUE_TEMPLATE/bug_report.md
.github/ISSUE_TEMPLATE/custom.md
.github/ISSUE_TEMPLATE/feature_request.md
.github/workflows/publish-to-pypi.yml
.github/workflows/python-package.yml
notebooks/adsorbate_placement.ipynb
notebooks/care_demo.ipynb
notebooks/example_structures/Ni_fcc.poscar
notebooks/example_structures/Os0001.poscar
src/care/__init__.py
src/care/constants.py
src/care/juliapkg.json
src/care/logo.txt
src/care/adsorption/__init__.py
src/care/adsorption/dockonsurf/LICENSE
src/care/adsorption/dockonsurf/__init__.py
src/care/adsorption/dockonsurf/dockonsurf.py
src/care/adsorption/dockonsurf/pyproject.toml
src/care/adsorption/dockonsurf/setup.cfg
src/care/adsorption/dockonsurf/setup.py
src/care/adsorption/dockonsurf/src/__init__.py
src/care/adsorption/dockonsurf/src/dockonsurf/ASANN.py
src/care/adsorption/dockonsurf/src/dockonsurf/__init__.py
src/care/adsorption/dockonsurf/src/dockonsurf/dos_input.py
src/care/adsorption/dockonsurf/src/dockonsurf/formats.py
src/care/adsorption/dockonsurf/src/dockonsurf/internal_rotate.py
src/care/adsorption/dockonsurf/src/dockonsurf/screening.py
src/care/adsorption/dockonsurf/src/dockonsurf/utilities.py
src/care/crn/__init__.py
src/care/crn/elementary_reaction.py
src/care/crn/graph.py
src/care/crn/intermediate.py
src/care/crn/network_reduction.py
src/care/crn/reaction_network.py
src/care/crn/surface.py
src/care/crn/visualize.py
src/care/crn/templates/__init__.py
src/care/crn/templates/adsorption.py
src/care/crn/templates/chemspace.py
src/care/crn/templates/dissociation.py
src/care/crn/templates/eley_rideal.py
src/care/crn/templates/pcet.py
src/care/crn/templates/rearrengement.py
src/care/crn/utils/__init__.py
src/care/crn/utils/blueprint.py
src/care/crn/utils/electro.py
src/care/crn/utils/species.py
src/care/data/metal_surfaces.db
src/care/evaluators/README.md
src/care/evaluators/__init__.py
src/care/evaluators/energy_estimator.py
src/care/evaluators/reaction_estimators.py
src/care/evaluators/utils.py
src/care/evaluators/fairchemv1/__init__.py
src/care/evaluators/fairchemv1/interface.py
src/care/evaluators/fairchemv2/__init__.py
src/care/evaluators/fairchemv2/interface.py
src/care/evaluators/gamenet_uq/__init__.py
src/care/evaluators/gamenet_uq/interface.py
src/care/evaluators/mace/__init__.py
src/care/evaluators/mace/interface.py
src/care/evaluators/orb/__init__.py
src/care/evaluators/orb/interface.py
src/care/evaluators/sevennet/__init__.py
src/care/evaluators/sevennet/interface.py
src/care/evaluators/template/__init__.py
src/care/evaluators/template/interface.py
src/care/evaluators/upet/__init__.py
src/care/evaluators/upet/interface.py
src/care/io/__init__.py
src/care/io/serializers.py
src/care/reactors/__init__.py
src/care/reactors/differential_pfr.py
src/care/reactors/pfr_solver.jl
src/care/reactors/reactor.py
src/care/reactors/utils.py
src/care/scripts/__init__.py
src/care/scripts/care_script.py
src/care/scripts/eval_crn.py
src/care/scripts/gen_crn_blueprint.py
src/care/scripts/run_kinetic.py
src/care/scripts/test_blueprint_gen_algo.py
src/care/scripts/input_examples/care_script/ncc1noc2_gamenetuq.toml
src/care/scripts/input_examples/care_script/ncc1noc2_gamenetuq_mkm_julia.toml
src/care/scripts/input_examples/care_script/ncc1noc2_gamenetuq_mkm_scipy.toml
src/care/scripts/input_examples/care_script/ncc1noc2_mace.toml
src/care/scripts/input_examples/care_script/ncc1noc2_ocp.toml
src/care/scripts/input_examples/eval_crn/gamenetuq.toml
src/care/scripts/input_examples/eval_crn/mace.toml
src/care/scripts/input_examples/eval_crn/mace_alloys.toml
src/care/scripts/input_examples/eval_crn/ocp.toml
src/care_crn.egg-info/PKG-INFO
src/care_crn.egg-info/SOURCES.txt
src/care_crn.egg-info/dependency_links.txt
src/care_crn.egg-info/entry_points.txt
src/care_crn.egg-info/requires.txt
src/care_crn.egg-info/top_level.txt
tests/__init__.py
tests/test_evaluated_network.py
tests/test_evaluation_workflow.py
tests/test_fairchemv1.py
tests/test_fairchemv2.py
tests/test_gamenetuq.py
tests/test_graph_utils.py
tests/test_io.py
tests/test_kinetic_coefficients.py
tests/test_mace.py
tests/test_neb.py
tests/test_networks.py
tests/test_orb.py
tests/test_placement.py
tests/test_reactors.py
tests/test_sevennet.py
tests/test_surface.py
tests/test_upet.py
tests/files/C3H6O3_Cu111.poscar
tests/files/C3H6O3_fragmented_Cu111.poscar
tests/files/CO2.poscar
tests/files/NH3.poscar
tests/files/Ni_fcc.poscar
tests/files/Os0001.poscar
tests/files/aromatic_Ag111.poscar
tests/files/c1o2_Ru0001.json.gz
tests/files/carbonic_acid_TiO2.poscar