Published September 8, 2020 | Version v1.0.0
Software Open

lsmo-epfl/aiida-lsmo: aiida-lsmo v1.0.0

Creators

  • 1. École Polytechnique Fédérale de Lausanne
  • 2. EPFL

Description

  • Adapt the cp2k parsers to the new aiida-cp2k (1.1.0) package (#38)
  • Fix similar-cells check for the SimAnnealing work chain.
  • Fix block_pocket key check in sim_annealing work chain.
  • Fix zero-potential issue in the ForceFieldBuilder.

Files

lsmo-epfl/aiida-lsmo-v1.0.0.zip

Files (1.7 MB)

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md5:2080a84ca42864f8d896427414af241a
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Additional details

Related works

Is supplement to
https://github.com/lsmo-epfl/aiida-lsmo/tree/v1.0.0 (URL)