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31 Open 346 Closed
31 Open 346 Closed
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Issues list

Improve dynamic changing of SETTINGS parameters for decorated functions with active workflow engines enhancement New feature or request help wanted high-priority
#2147 opened May 14, 2024 by Andrew-S-Rosen
3
Remove unnecessary monkeypatch.chdir calls on tests good-first-issue housekeeping Things to tidy up that are otherwise kind of boring tests
#2134 opened May 12, 2024 by Andrew-S-Rosen
1
Update matgl version in test suite github_actions Pull requests that update GitHub Actions code
#2129 opened May 12, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Parsl: Switch to MPIExecutor in the tutorials for MPI tasks documentation Improvements or additions to documentation
#2116 opened May 11, 2024 by Andrew-S-Rosen
@Andrew-S-Rosen
Add GULP 6.2 to Jenkins suite github_actions Pull requests that update GitHub Actions code tests
#2114 opened May 10, 2024 by 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
Better handling of Prefect __getitem__ calls enhancement New feature or request help wanted
#2070 opened Apr 30, 2024 by 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
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
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
1
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
1
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
4
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
Add recipes for RASPA enhancement New feature or request help wanted New Recipe
#1533 opened Jan 14, 2024 by Andrew-S-Rosen
Better handling of parallel flags for ONETEP and Espresso enhancement New feature or request Espresso ONETEP
#1532 opened Jan 14, 2024 by Andrew-S-Rosen
1
Espresso: long-term wishlist enhancement New feature or request Espresso
#1499 opened Jan 9, 2024 by tomdemeyere
1 of 5 tasks
Parse and store the full trajectory for an "internal" relaxation when using the summarize_run schema enhancement New feature or request
#1451 opened Jan 1, 2024 by Andrew-S-Rosen
2
Re-enable code coverage report in Python 3.12 github_actions Pull requests that update GitHub Actions code
#1369 opened Dec 14, 2023 by Andrew-S-Rosen
1
ProTip! What’s not been updated in a month: updated:<2024-04-16.