Version 0.4.1

Small update incorporating updated runtime output by @sudarshanv01

v0.4.0 (April 2024)

What's Changed

• Number solver by @sudarshanv01 in #162
• Make numbers solver the default solver by @sudarshanv01 in #166

Full Changelog: v0.3.2...v0.4.0

v0.3.2

What's Changed

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

Full Changelog: v0.3.1...v0.3.2

Version 0.3.1 (January 2018)

• 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.

Version 0.3.0 (December 2018)

• Compatibility with ASE up to version 3.16.2
• EnergyLandscape module implemented. The module loads data from ASE db and handles:
  • Calculation of formation energies.
  • Vibrational frequencies.
  • Transition states and reaction coordinates.
  • BEEF standard deviations and covariance ellipses.
  • Energy corrections.
  • Export CatMAP energy input txt file.
  • A tutorial is available in the form of a jupyter notebook.