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Published June 16, 2021 | Version 0.9.1
Software Open

nlesc-nano/auto-FOX: Auto-FOX 0.9.1

Authors/Creators

  • 1. VU Amsterdam

Description

  • 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.

Files

nlesc-nano/auto-FOX-0.9.1.zip

Files (158.0 MB)

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md5:9b41a62a4791c51111c765d50ae3ff75
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Additional details

Related works

Is supplement to
https://github.com/nlesc-nano/auto-FOX/tree/0.9.1 (URL)