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Published December 11, 2020 | Version 0.8.10
Software Open

nlesc-nano/auto-FOX: Auto-FOX 0.8.10

Authors/Creators

  • 1. VU Amsterdam

Description

  • Reorganized the dataframes in FOX.armc.ParamMapping.
  • Added the pes_validation keyword. Used for constructing a set of PES descriptors for the purpose of validation.
  • Dissallow the specification of duplicate .yaml keys.
  • Allow users to provide unique settings for each molecule in PES-averaged ARMC.
  • Added tests using CP2K, python 3.9, pre-releases and the minimum supported version of dependencies.
  • Removed the plotting and .csv-related entry points.
  • Added the param.validation.enforce_constraints keyword; used for checking whether or not initially supplied parameters satisfy all user-provided constraints.
  • Added the unit field to the param_metadata dataset.
  • Added the new pes.block.ref keyword; used for constructing PES descriptors from qmflows.Result objects rather than the FOX.MultiMolecule instances constructed therefrom.

Files

nlesc-nano/auto-FOX-0.8.10.zip

Files (69.7 MB)

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Additional details

Related works

Is supplement to
https://github.com/nlesc-nano/auto-FOX/tree/0.8.10 (URL)