Reiher Research Group, ETH Zurich

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Published May 12, 2023 | Version 1.2.0
Software Open

qcscine/database: Release 1.2.0

Authors/Creators

  • 1. Laboratory of Physical Chemistry, ETH Zurich

Description

Changes:

  • getAggregate per default recursively looks up the original structure in case the method calling Structure instance is a duplicate. This avoids adding duplicates to aggregates.
  • The methods related to duplicates were renamed, the old method calls are now deprecated.
  • Increase pickle support of Python bindings.
  • Corrected the 1.0.0 to 1.1.0 update script.
  • Corrected case sensitivity in model completion.
  • Corrected temperature setting completion for none case.

Files

qcscine/database-1.2.0.zip

Files (202.0 kB)

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md5:eadebd79c6dd77f808707798c41beeb5
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Additional details

Related works

Is supplement to
https://github.com/qcscine/database/tree/1.2.0 (URL)