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37 Open 331 Closed
37 Open 331 Closed
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Issues list

Copying code blocks in the docs yields too many line breaks documentation Improvements or additions to documentation help wanted
#2109 opened May 10, 2024 by Andrew-S-Rosen
Re-add MACE-MP-0 tests github_actions Pull requests that update GitHub Actions code
#2090 opened May 8, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Make the espresso calculator compatible with the Parsl environment variables enhancement New feature or request
#2076 opened May 6, 2024 by tomdemeyere
Show a minimal example of how to use constraints with recipes documentation Improvements or additions to documentation
#2074 opened May 5, 2024 by Andrew-S-Rosen
Better handling of Prefect __getitem__ calls enhancement New feature or request help wanted
#2070 opened Apr 30, 2024 by Andrew-S-Rosen
Uncomment Covalent copy_files test tests
#2046 opened Apr 23, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Update sella version in test suite dependencies Dependency update or issue
#2045 opened Apr 23, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Add support for the new MP 2024 workflows to VASP enhancement New feature or request
#2019 opened Apr 20, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Rename the tmp-quacc folder to failed-quacc if a failure occurs enhancement New feature or request good-first-issue
#2016 opened Apr 19, 2024 by Andrew-S-Rosen
Switch from pickle to JSON serialization for the quacc_results enhancement New feature or request
#2014 opened Apr 16, 2024 by Andrew-S-Rosen
1
@Andrew-S-Rosen
Don't show docstrings in documentation for module-attributes documentation Improvements or additions to documentation help wanted
#1975 opened Apr 3, 2024 by Andrew-S-Rosen
Modify OptSchema so the fmax attribute is less prone to misinterpretation enhancement New feature or request
#1970 opened Apr 2, 2024 by Andrew-S-Rosen
Add more MLPs: ALIGN-FF, NequIP, GAP, DP, and FLARE enhancement New feature or request good-first-issue
#1940 opened Mar 25, 2024 by Andrew-S-Rosen
4
Re-enable the tests for VASP recipes on Windows in GitHub Actions CI github_actions Pull requests that update GitHub Actions code help wanted tests
#1920 opened Mar 20, 2024 by Andrew-S-Rosen
Store the MP ValidationDoc in the output of MP recipes enhancement New feature or request VASP
#1919 opened Mar 20, 2024 by Andrew-S-Rosen
Make the preset settings take a list[Path] enhancement New feature or request good-first-issue
#1905 opened Mar 19, 2024 by Andrew-S-Rosen
The VASP recipes are the only ones with relax_cell = True as default VASP
#1887 opened Mar 17, 2024 by Andrew-S-Rosen
Bug risk: Using customize_funcs() with Dask to update the parameters of a @flow or @subflow bug Something isn't working
#1865 opened Mar 9, 2024 by Andrew-S-Rosen
The copy_files keyword can fail when using the output directory from a prior @job with Parsl bug Something isn't working high-priority
#1776 opened Feb 28, 2024 by Andrew-S-Rosen
1
@Andrew-S-Rosen
Have workflow engine test suites run all flows tests
#1743 opened Feb 22, 2024 by Andrew-S-Rosen
Ensure all with pytest.raises() checks in the test suite have an associated match good-first-issue tests
#1708 opened Feb 15, 2024 by Andrew-S-Rosen
Proposal: add xml reader for espresso enhancement New feature or request Espresso
#1614 opened Jan 24, 2024 by tomdemeyere
1
Add some general, ASE-based MD compute jobs enhancement New feature or request help wanted New Recipe
#1577 opened Jan 19, 2024 by Andrew-S-Rosen
1
5
Add ONETEP to Jenkins test suite github_actions Pull requests that update GitHub Actions code tests
#1560 opened Jan 16, 2024 by Andrew-S-Rosen
Bug risk: If a calculator re-orders atom indices, run_calc will raise an error if a geom_file is provided bug Something isn't working
#1544 opened Jan 15, 2024 by Andrew-S-Rosen
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