Check multiplicity argument passed to compilation script for HF numeric. #24
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
Use the table of multiplicities for the isoelectronic series to verify the mult parameter in the run scripts. The results from HF numeric calculations are only for the most stable electronic configuration of an atomic species.
for more information, see https://pre-commit.ci
msricher
approved these changes
Feb 16, 2024
msricher
pushed a commit
that referenced
this pull request
May 13, 2024
…ic. (#24) * Catch incorrect multiplicities passed when compiling numeric dataset. Use the table of multiplicities for the isoelectronic series to verify the mult parameter in the run scripts. The results from HF numeric calculations are only for the most stable electronic configuration of an atomic species. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
msricher
pushed a commit
that referenced
this pull request
May 13, 2024
…ic. (#24) * Catch incorrect multiplicities passed when compiling numeric dataset. Use the table of multiplicities for the isoelectronic series to verify the mult parameter in the run scripts. The results from HF numeric calculations are only for the most stable electronic configuration of an atomic species. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
marco-2023
pushed a commit
that referenced
this pull request
May 13, 2024
…ic. (#24) * Catch incorrect multiplicities passed when compiling numeric dataset. Use the table of multiplicities for the isoelectronic series to verify the mult parameter in the run scripts. The results from HF numeric calculations are only for the most stable electronic configuration of an atomic species. * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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.
Use the table of multiplicities for the isoelectronic series to verify the mult parameter in the run scripts.
The raw data from HF numeric calculations is only for the most stable electronic configuration of an atomic species. Without a check in the input multiplicity it was possible to assign the data to any electronic configuration of a given element and charge.
This solves the issue #11