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Changelog

All notable changes to CARE will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Added

  • CHANGELOG.md file to track changes in the project.
  • CONTRIBUTING.md file to provide guidelines for contributing to the project.

0.8.0 - 2026-07-06

Added

  • S, Br, Cl, F to the list of supported elements for CRN generation.
  • Property ReactionNetwork.global_reactions to get list of all global reactions represented by the CRN.
  • Class GlobalReaction to represent a global reaction in the CRN.
  • Link to Google Colab in the README.md for easy testing of CARE functionalities in notebook care_demo.ipynb.

Removed

  • functions from care.crn.utils.species.py module that were not used in the project.

0.7.0 - 2026-06-24

Added

  • dependency autoadsorbate for ACAT.
  • ReactionNetwork factory methods from_chemical_space, from_cutoffs, and from_species to generate CRNs from chemical space, carbon and oxygen cutoffs, and reactants/products, respectively.

Fixed

  • Type annotation in care.evaluators.GameNetUQ creating import errors to the rest of the code when gamenetuq optional dependency was not installed.
  • Reference energy of the catalyst surface when MLIPs are used, in the case of large adsorbates requiring extension of the catalyst slab.
  • ACAT-based active site detection, now relying on pymatgen AdsorbateSiteFinder, which is more robust and reliable.

Changed

  • Upgrade dependencies: mp-api>=0.46.2, pymatgen>=2025.4.10.

Removed

  • care.Intermediate.gas_configs attribute.

0.6.0 - 2026-05-05

Added

  • Interface to UMA MLIP via the new care.evaluators.FairChemV2IntermediateEvaluator class.
  • connectivity:bool item in Intermediate.ads_configs values to explicitly tag the final outcome of the structural relaxation in terms of correct adsorbate connectivity.
  • relaxation guardrails for all MLIPs for scenarios where relaxation of adsorbates leads to dissociation. If the structure dissociates, the lowest-energy configuration after num_configs * patience attempts will be kept.
  • Optional dependencies for fairchemv1, fairchemv2, mace, orb, upet, sevennet MLIPs, and gamenetuq, which can be installed with pip install care-crn[<mlp>].

Fixed

  • Integration between Python and Julia for microkinetic simulations, juliacall now handles the entire setup automatically.

Changed

  • From static to dynamic versioning with setuptools_scm.
  • Shift to Modular Environments: One ML evaluator, one environment. This allows for more flexibility and avoids dependency conflicts between different MLIPs.
  • care.evaluators.OCPIntermediateEvaluator renamed to care.evaluators.FairChemV1IntermediateEvaluator for consistency with the new FairChemV2IntermediateEvaluator class.
  • care.evaluators.PETMADIntermediateEvaluator renamed to care.evaluators.UPETIntermediateEvaluator.
  • GAME-Net-UQ now is an optional dependency of CARE, aligning it with all other ML energy evaluators (pip install care-crn[gamenetuq]).
  • numpy dependency upgraded to numpy<=2.3.5.
  • rdkit dependency upgraded to rdkit==2025.9.1.
  • ase dependency upgraded to ase==3.26.0. Adapted evaluator interfaces removing key converged from stored information for each relaxation.
  • acat dependency upgraded to acat==2.0.3.
  • mp-api dependency upgraded to mp-api==0.46.0.
  • pandas dependency upgraded to pandas==2.3.3.
  • pydot dependency upgraded to pydot==4.0.1.
  • DifferentialEquations.jl Julia dependency upgraded to DifferentialEquations.jl==8.0.0.

Removed

  • dependency torch, torch-geometric. Now these come directly from the optional dependencies of the MLIPs, and are not required by CARE anymore.

0.5.0 - 2026-03-16

Changed

  • care.crn.visualize.write_dotgraph function renamed to care.crn.visualize.plot_crn.
  • care.ReactionNetwork.get_reaction_table function now has an optional bool argument return_df to return a pandas DataFrame instead of a string.

Removed

  • Old modules never integrated with CARE functionalities.

0.4.0 - 2026-02-13

Added

  • care.io sub-package with JSON serializers for ReactionNetwork, ElementaryReaction, Intermediate, and Surface classes.

Changed

  • CRN blueprints directly returned as ReactionNetwork objects instead of tuple of dict of Intermediate and list of ElementaryReaction instances.
  • Improved CRN visualization function care.crn.visualize.write_dotgraph.
  • care.evaluators.utils module depending mainly on networkx, and not anymore on torch-geometric.

0.3.0 - 2025-12-05

Added

  • Automated evaluation of selectivity, conversion, and yield from microkinetic simulations.
  • Automated Excel report generation of microkinetic simulations results.
  • dependency openpyxl for Excel report generation.

Changed

  • Polished care.adsorption.place_adsorbate function.

0.2.0 - 2025-11-20

Added

  • Extend care.adsorption.place_adsorbate function for targeted adsorbate placements on user-defined surface sites and adsorbate anchoring atoms.
  • fixed_atoms property to care.Surface. Before, if a surface was created from an user-provided POSCAR with some freezed atoms, the same constraint was not kept after adsorbate placement, but bottom 50% of slab atoms were freezed by default.
  • Possibility to create care.Intermediate objects from user-defined VASP POSCAR files.

0.1.3 - 2025-11-06

Added

  • Installation instructions on README.md.

Fixed

  • Bug related to optional dependency pynanoflann for Orb MLIP.

0.1.2 - 2025-11-06

Fixed

  • Bug related to optional dependency pynanoflann for Orb MLIP.

0.1.1 - 2025-11-06

Fixed

  • Bug related to PyPI dependency compliance energydiagram.