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Python package for calculating thermodynamic potentials from first-principles calculations

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NU-CEM/ThermoPot

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ThermoPot: An ab-initio thermodynamic modelling package DOI

⚠️ This repository is still in development, and some functionality is untested. Use with caution.

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Software for ab-initio thermodynamic modelling of material formation and decomposition.

  • 📚 The documentation is here.
  • 🖊 If you use this package for your own work please cite accordingly.
  • 🔄 This code is made available under the GNU General Public Licence (GPL) v3.

This work adapts and extends a previous repository developed by Adam Jackson: Thermodynamic model of CZTS.