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Auto-FOX 0.9.1
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@BvB93 BvB93 released this 16 Jun 11:22
· 249 commits to master since this release
0.9.1
39887e0
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Learn about vigilant mode.
  • Added the new segment_dict parameter to the PSFContainer.generate_x() functions.
  • Added the new PSFContainer.sort_values method.
  • Store metadata and net charges for each individual system in PES-averaged ARMC and ARMCPT.
  • Fixed an issue wherein frozen atomic charges were ignored when not explicitly specified.
  • Fixed in issue wherein PSFContainer.sort_values did not not update the residue ID.
  • Fixed an issue wherein guessed parameters could overwrite ones that were explicitly specified.
  • Fixed an issue wherein frozen parameters weren't properly sorted.
  • Fixed an issue wherein the mean pair-density was computed using lattice vectors in non-periodic calculations.
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