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Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

1 month ago

What's Changed

Full Changelog: https://github.com/SUNCAT-Center/catmap/compare/v0.3.2...v0.4.0

1 month ago

Added install_requires, removed version import. by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/117
Volcano plot dividers fix, new concentration scaler, closed-form shomate regression, shomate adsorbate for Cp correction, griddata deprecation fix. by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/120
Cleanup after latest features addition. by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/121
Fixed .log file. by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/123
Fixed adsorbate-adsorbate interaction + backward python 2.7 compatibility by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/127
DRC Exception Handling Fixes by @gusmaogabriels in https://github.com/SUNCAT-Center/catmap/pull/134
Relative formation energies by @AdityaSavara in https://github.com/SUNCAT-Center/catmap/pull/149
Update conf.py by @AdityaSavara in https://github.com/SUNCAT-Center/catmap/pull/151

Full Changelog: https://github.com/SUNCAT-Center/catmap/compare/v0.3.1...v0.3.2

5 years ago

Updating CatMAP to require ASE>=3.17.0
catalysis-hub.org API added, using the EnergyLandscape module.
- pass a publication title to retrieve formation energies and export to CatMAP data txt.
Method updated for ASE db -> EnergyLandscape -> cathub folder structure.

5 years ago