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Added energy and forces to properties
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@seamm seamm released this 28 Jun 17:51
· 16 commits to main since this release
2024.6.28
fd86235
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GPG key ID: B5690EEEBB952194
Learn about vigilant mode.
  • Added ability to get the energy and forces from single point calculations to support e.g. energy scans.
  • Fixed issue with assigning atoms types if they have not been assigned but are None
  • Updated for change in the order of units in the new version of pint
  • Improved analysis based on the output file.
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