Reiher Research Group, ETH Zurich
Published October 9, 2025 | Version 1.5.0
Software Open

qcscine/database: Release 1.5.0

Authors/Creators

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

Description

Changes:

Changes (DB schema changing)

  • Add excitation as elementary step type (backwards compatible)

Additions (backwards compatible):

  • Update code to be GCC 13 compatible

Files

qcscine/database-1.5.0.zip

Files (235.7 kB)

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md5:d20660be9463e2ea2e8597d97777e20d
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Additional details

Related works

Is supplement to
Software: https://github.com/qcscine/database/tree/1.5.0 (URL)

Software

Repository URL
https://github.com/qcscine/database