Fixes a bug that occurs when calculating an hessian specific builds #774
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
build (see #772). Signed-off-by: MtoLStoN <[email protected]>
This was referenced Feb 23, 2023
Albkat
approved these changes
Feb 23, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
One of our dependencies (mctc-lib) handles the logic of the allocation of PBC a little bit different than we did. This lead to errors with a specific version of the gfortran compiler when explicitly copying the molecular type, that was done as a compatibility fix for ifort in #752.
Handling the PBC logical explicitly for different sized logical arrays should fix this. This will close #772.