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Units improvements #100

Merged
merged 10 commits into from
Jun 25, 2024
Merged

Units improvements #100

merged 10 commits into from
Jun 25, 2024

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FNTwin
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@FNTwin FNTwin commented Jun 21, 2024 •
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  • Converted the current units conversion structure to a more robust enum base module that doesn't require anymore the manual definition of forces conversion.
  • Forces conversion are automatically derived -> we increased the number of units by quite a lot (now you can use ryd/nm as a unit because why not)
  • Units are standardized as enums instead of strings.
  • Added some fixes to support this new method.
  • Added Rydberg conversion to support main units from Plane Waves calculation
  • Added tests for the main init method from the base class to reliably check that the loading and conversion is done correctly
  • Updated python test matrix to catch error in python versions
  • Added QM1B

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FNTwin commented Jun 23, 2024

Added QM1B_SMALL, a subset of QM1B with 15 random conformers for each molecules

@FNTwin FNTwin merged commit e1190e3 into develop Jun 25, 2024
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@FNTwin FNTwin deleted the units_improvements branch June 25, 2024 15:37
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@prtos prtos prtos approved these changes

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