Ensure that SOMD ABFE pert files are always correct #164
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
Ensure that atom records always begin with "atom" and the the molecule record is terminated with "endmolecule". Extend tests to ensure that this is the case.
fjclark
temporarily deployed
to
biosimspace-build
GitHub Actions
Inactive
fjclark
temporarily deployed
to
biosimspace-build
GitHub Actions
Inactive
fjclark
temporarily deployed
to
biosimspace-build
GitHub Actions
Inactive
fjclark
temporarily deployed
to
biosimspace-build
GitHub Actions
Inactive
fjclark
had a problem deploying
to
biosimspace-build
GitHub Actions
Failure
|
Thanks for this. The test failure is due to a precision issue for restraints in the Exscientia sandpit. These continually seem to cause issues so I'll need to reduce the tolerance somehow. |
lohedges
approved these changes
Sep 1, 2023
lohedges
added a commit
that referenced
this pull request
Sep 2, 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Outdated suggestions cannot be applied.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.
This fixes issues with the writing of SOMD pert files for ABFE calculations where "atom" could be missed from the start of the atom records and "endmolecule" was always absent. I've extended the tests to cover these sections of the pert files.
develinto this branch before issuing this pull request (e.g. by runninggit pull origin devel): ySuggested reviewers:
@lohedges