Set coefficients to 0 if they were missing from input file, this is a… #349
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
… result of addressing error where dihedral angle expected five coefficients but only four were provided
|
Is anyone going to merge this? |
|
Might it be possible to add at the same time a simple test that fails with the current code, but succeeds with the new code? Look in intermol/tests for examples of minimal tests. |
|
Ok, I'll see what I can do. |
|
Any plans to merge this? I am encountering the same error. |
orionarcher
added a commit
to orionarcher/InterMol
that referenced
this pull request
Oct 15, 2021
…t file are left out
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Outdated suggestions cannot be applied.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.
… result of addressing error where dihedral angle expected five coefficients but only four were provided. This is to address this issue:
#348