Promolecule: add default multiplicities for non-int charge (#82) #84
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
for more information, see https://pre-commit.ci
Added support for making promolecules with fractional charges and no default multiplicities.
|
Hi @msricher I added the logic handling the case where charges are fractional and no multiplicity is given. It works now for the example. |
marco-2023
approved these changes
May 2, 2024
msricher
added a commit
that referenced
this pull request
May 13, 2024
* Promolecule: add default multiplicities for non-int charge * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Add fix to make_promolecule Added support for making promolecules with fractional charges and no default multiplicities. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Marco Martínez González <[email protected]>
msricher
added a commit
that referenced
this pull request
May 13, 2024
* Promolecule: add default multiplicities for non-int charge * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Add fix to make_promolecule Added support for making promolecules with fractional charges and no default multiplicities. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Marco Martínez González <[email protected]>
marco-2023
added a commit
that referenced
this pull request
May 13, 2024
* Promolecule: add default multiplicities for non-int charge * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Add fix to make_promolecule Added support for making promolecules with fractional charges and no default multiplicities. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Marco Martínez González <[email protected]>
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 #82.
The code example,
now runs, but it isn't able to construct a Promolecule instance:
This is a valid error to get, but it's not ideal. This is why, when making a Promolecule with non-integer charges, I suggested that the user should also specify the multiplicities.
Open to suggestions.