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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
162 stars 78 forks source link

Fix MDI forces structure #401

Closed taylor-a-barnes closed 11 months ago

taylor-a-barnes commented 1 year ago

Description

This is a simple fix to ensure that the MDI interface properly formats the forces prior to communication.

Changelog description

Fix bug in the shape of the MDI forces structure

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #401 (ff4ab30) into master (034fd1a) will decrease coverage by 0.04%. The diff coverage is 61.29%.

Additional details and impacted files