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Commits on Mar 1, 2026

• MAINT: Update neighbor list before NFF energy calls

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Commits on Oct 3, 2025

• Revise article citations in README.md

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• BLD: GitHub tests.yml to remove PyTorch installation step and update step numbering

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• BLD: Add torch dependency and uv package to project requirements

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• Update shell command syntax in tests.yml

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• Update comments and install steps in tests.yml

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• Update environment.yml to include Python 3.11

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• Refactor CI workflow to use micromamba

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Commits on Apr 13, 2025

• Merge pull request #6 from learningmatter-mit/pourbaix

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• Update tests.yml

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• BUG: correct misformatting of import

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• MAINT: prepare for 0.3.0 release

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• MAINT: add customized LAMMPS calculator adapted from ASE

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• MAINT: add uncertainty module

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• MAINT: update tutorials and tests

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• MAINT: add data for pourbaix sampling example

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Commits on Mar 21, 2025

• MAINT: Update NeuralForceField dependency to use vssr_pourbaix branch

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• MAINT: Bump version to 0.3.0 and update pymatgen dependency to use fork

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• MAINT: Update `create_surface_formation_entries` to handle relaxed atoms and improve structure loading

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Commits on Feb 3, 2025

• MAINT: Refactor plotting functions for improved layout, customization options, and enhanced visual clarity

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Commits on Jan 15, 2025

• MAINT: Update perform_clustering to include colormap and title options for improved visualization

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• MAINT: Enhance plotting functions with optional titles and colormap support, and update output formats to PDF

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Commits on Nov 22, 2024

• MAINT: Modify filter_stoichiometries to retain original structures when relaxed_atoms are not present

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Commits on Nov 21, 2024

• MAINT: Enhance perturb_structures script with energy estimation and model configuration options

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• MAINT: Update filter_stoichiometries to extract relaxed_atoms from SurfaceSystems

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Commits on Nov 15, 2024

• MAINT: Add hydrogen bond energy correction and update argument parsing in surface formation script

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Commits on Nov 14, 2024

• MAINT: Update SurfaceOHCompatibility to include hydrogen bond correction and rename existing correction parameter

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Commits on Nov 10, 2024

• MAINT: Refactor code for improved readability by formatting argument parsing and return statements

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• MAINT: Add correction for H2O in formula calculations and update atom groups

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Commits on Nov 9, 2024

• MAINT: Update histogram plotting and filtering to handle missing atom data

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Commits on Nov 6, 2024

• MAINT: Add GMM clustering support and extend clustering metric options

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Commits on Nov 3, 2024

• MAINT: Enhance Matplotlib settings with additional color configurations and add update function

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Commits on Oct 30, 2024

• MAINT: Add support for inputting job ID as the slab name

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• MAINT: Refactor generate_pourbaix_atoms() to handle single and multi entries

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Commits on Oct 27, 2024

• MAINT: Allow user to specify `sample_surface_atoms` in `sample_pourbaix_surface.py`

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