There is a newer version of the record available.

Published December 27, 2020 | Version 0.8.11
Software Open

nlesc-nano/auto-FOX: Auto-FOX 0.8.11

Authors/Creators

  • 1. VU Amsterdam

Description

  • Fixed an issue where the .hdf5 status would not be properly cleared (if necessary).
  • Grab the cell parameters from previous jobs if applicable.
  • More thoroughly check the qmflows.Result status before accessing it.
  • Automatically determine appropriate chunk sizes when calculating the RDF.
  • Added a new sub-module dedicated to the calculation of properties: FOX.properties.
  • Fixed an issue where parsing the unit would fail when parameter guessing.
  • Fixed an issue where writing nan to armc.xyz.hdf5 would fail.

Files

nlesc-nano/auto-FOX-0.8.11.zip

Files (119.0 MB)

Name Size Download all
md5:10ae0679b6bc28c6de327aff3303e4ab
119.0 MB Preview Download

Additional details

Related works

Is supplement to
https://github.com/nlesc-nano/auto-FOX/tree/0.8.11 (URL)