Make PROPKA input file generation optional #59
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
Broken into three files to simplify import analysis: * `calculations.py` - distance calculations and simple math * `energy.py` - energy calculations * `hydrogens.py` - hydrogen geometry calculations Working towards addressing jensengroup#49
Partially addresses jensengroup#49
Partially addresses jensengroup#49
Fixes jensengroup#49 Moved I/O into higher level of of code; should make issue jensengroup#51 easier to resolve
Already done.
Done already.
speleo3
reviewed
Jun 3, 2020
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Outdated suggestions cannot be applied.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 #51.
Pull request #50 should be merged first.