CP2K Support #157
CP2K Support #157
Conversation
Basic functionality for CP2K atomate2 behavior: schemas, sets, jobs, flows, powerups, files, drones, and some basic tests are all included.
Moved to another branch
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@janosh I see codespell is flagging some issues in non-python or md files. Is it possible to only include md and py files in the linting? I tried to figure out how to do it but couldn't work it out. |
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You could use - repo: https://github.com/codespell-project/codespell
rev: v2.2.2
hooks:
- id: codespell
types_or: [python, rst, markdown, yaml, toml, ...] |
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That's really helpful! Thanks. |
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@nwinner I've pushed the codespell fix to main so if you merge that in it should fix those errors at least. |
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@nwinner you might need to set up the package data in [tool.setuptools.package-data]
atomate2 = ["py.typed"]
"atomate2.vasp.sets" = ["*.yaml"]
"atomate2.vasp.schemas.calc_types" = ["*.yaml"]You can also set up the pre-commit to run automatically by running: By running It will run on all your files and in some cases fix them. |
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Thanks @utf. I've merged the new master. Not sure why some linting is still failing though. I have the latest mypy on my laptop running pre-commit, and yet the github wf says mypy is failing. I'll investigate. |
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So I found some issues. The pymatgen version in the config file for atomate2 is before the cp2k 2.0 updates, which is in 2023.1.9 release and beyond. That's causing some test errors. Bigger issue is Custodian's latest release is May 25, 2022, and the compatibility with cp2k 2.0 was released in December 2022. So there's no release to reference in the config file. Can the requirements link to a github version, or do I have to have shyue release a new version of custodian? |
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Ok, we can update the pymatgen version and we should ask to get another custodian release. I’d rather not use the GitHub custodian. |
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I've emailed Shyue about when/if he can do a new custodian release. I'll wait to hear back from him. |
# Conflicts: # pyproject.toml # src/atomate2/settings.py
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@utf We got a new Custodian release. Allowed me to fix a few things with tests. So this is ready to merge unless you have any more comments. |
Codecov Report
Additional details and impacted files@@ Coverage Diff @@
## main #157 +/- ##
==========================================
+ Coverage 76.90% 79.25% +2.34%
==========================================
Files 62 78 +16
Lines 5317 7688 +2371
Branches 755 987 +232
==========================================
+ Hits 4089 6093 +2004
- Misses 1020 1302 +282
- Partials 208 293 +85
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Summary
This PR is for a WIP integration of CP2K support for atomate2. Defects will be included in a different PR.
Additional dependencies introduced (if any)
TODO (if any)