Fix file existence check in ChargemolAnalysis to verify directory instead. #4226
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
…tead of file. atomic_densities dir for chargemold is a dir not a file.
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Outdated suggestions cannot be applied.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.
atomic_densities dir for chargemol is a dir not a file.
I am working with chargemol in a high throughput context with Atomate2. When trying to perform chargemol calculations I could not get past
if not os.path.isfile(atomic_densities_path):. I believe this is because if you provide a directory, which is whatatomic_densities_pathshould be, this will always trigger preventing the operation. Unless I am wrong with the functioning ofos.path.isfile.Summary
Major changes: