Reiher Research Group, ETH Zurich

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Published August 26, 2024 | Version 1.4.0
Software Open

qcscine/database: Release 1.4.0

Authors/Creators

  • 1. Department of Chemistry and Applied Biosciences, ETH Zurich

Description

Changes:

  • Remove MODEL_TRANSFORMATION elementary step type
  • Exact type of stored integers in the database is checked before retrieval in case fields have been manipulated with other MongoDB applications
  • Projection options are added to almost all internal database queries to reduce the bandwidth requirements.
  • Added support for list-of-lists of integers as elements in value collections (calculation settings etc.).

Files

qcscine/database-1.4.0.zip

Files (237.1 kB)

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md5:d860c722e5c1522d464ba3a82c4886a0
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Additional details

Related works

Is supplement to
Software: https://github.com/qcscine/database/tree/1.4.0 (URL)