hiphive_trial branch should eventually be deleted and merged into hiphive branch.
hiphive_trial branch has been created to avoid pinging the people who have subscribed to atomate2, after every commit has been made.
Additional dependencies introduced (if any)
phono3py
TODO (if any)
WIP
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request
title.
Before a pull request can be merged, the following items must be checked:
[X] Code is in the standard Python style.
The easiest way to handle this is to run the following in the correct sequence on
your local machine. Start with running ruff and ruff format on your new code. This will
automatically reformat your code to PEP8 conventions and fix many linting issues.
[X] Type annotations are highly encouraged. Run mypy to
type check your code.
[ ] Tests have been added for any new functionality or bug fixes.
[ ] All linting and tests pass.
Note that the CI system will run all the above checks. But it will be much more
efficient if you already fix most errors prior to submitting the PR. It is highly
recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit install and a check will be run prior to allowing commits.
Summary
hiphive_trial branch should eventually be deleted and merged into hiphive branch. hiphive_trial branch has been created to avoid pinging the people who have subscribed to atomate2, after every commit has been made.
Additional dependencies introduced (if any)
TODO (if any)
WIP
Checklist
Work-in-progress pull requests are encouraged, but please put [WIP] in the pull request title.
Before a pull request can be merged, the following items must be checked:
ruffandruff formaton your new code. This will automatically reformat your code to PEP8 conventions and fix many linting issues.Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the repository. Simply run
pre-commit installand a check will be run prior to allowing commits.