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Version 0.3.0 (December 2018)
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@mhangaard mhangaard released this 10 Dec 21:08
· 126 commits to master since this release
v0.3.0
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Learn about vigilant mode.
  • 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.
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