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MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.
https://molssi.github.io/QCFractal/
BSD 3-Clause "New" or "Revised" License
143 stars 47 forks source link

Fix ordering bug in reactions #803

Closed bennybp closed 4 months ago

bennybp commented 4 months ago

Description

This fixes a bug where incorrect molecules would be assigned to some calculations. This resulted in incorrect singlepoint calculations being mapped to components.

This does not fix existing calculations, which may need to be re-run.

Changelog description

fixes a bug where incorrect molecules would be assigned to some calculations.

Status