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CHANGELOG.md

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All notable changes to this project will be documented in the file.

30 September 2020

  • Data is no longer stored in dictionaries. A new surfinpy.data module has been developed to store the information from ab initio calculations.
  • surfinpy.bulk_mu_vs_mu and surfinpy.bulk_mu_vs_t have been added to allow phase diagrams of bulk phases to be generated.
  • surfinpy.vibrational_data has been added to allow the vibrational entropy and zero point energy to be calculated and added to the phase diagrams.
  • surfinpy.plotting has been added and surfinpy.chemical_potential_plot and surfinpy.pvt_plot have been moved here.