Protocols: Set clean_workdir default to False
#919
Merged
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
The current default in the protocol of all work chains is to set `clean_workdir` to `True`. This can several use cases where users have to restart from previous calculations impossible when the default inputs are used, which can be particularly confusing and frustrating for beginners. Moreover, cleaning the working directory removes potentially valuable data that is not retrieved by the plugin (e.g. the charge density). Conversely, _not_ cleaning the working directory only really is a problem in case the user is running _a lot_ of calculations, and can be fixed easily by manually cleaning the working directories. Here we set the default value of `clean_workdir` to `False` for all work chain protocols.
sphuber
approved these changes
Apr 16, 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Outdated suggestions cannot be applied.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.
Fixes #915
The current default in the protocol of all work chains is to set
clean_workdirtoTrue. This can several use cases where users have to restart from previous calculations impossible when the default inputs are used, which can be particularly confusing and frustrating for beginners.Moreover, cleaning the working directory removes potentially valuable data that is not retrieved by the plugin (e.g. the charge density). Conversely, not cleaning the working directory only really is a problem in case the user is running a lot of calculations, and can be fixed easily by manually cleaning the working directories.
Here we set the default value of
clean_workdirtoFalsefor all work chain protocols.