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Added energy and forces to properties #54

Merged
merged 9 commits into from
Jun 28, 2024
Merged

Added energy and forces to properties #54

merged 9 commits into from
Jun 28, 2024

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paulsaxe
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  • 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 analsys based on the output file.

   * Added ability to get the energy and forces from single point calculations to supprt
     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 analsys based on the output file.
@paulsaxe paulsaxe added bug Something isn't working enhancement New feature or request labels Jun 28, 2024
@paulsaxe paulsaxe requested a review from seamm June 28, 2024 17:07
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LGTM

@seamm seamm merged commit fd86235 into main Jun 28, 2024
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