Tutorials for QHA and Grüneisen workflows #1122
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JaGeo
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Note here: i had to exclude one file from ruff as ruff-format would do the exact opposite. |
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always good to see more docs and tutorials! 👍 curious though, is it really necessary to commit ~400 test files alongside these tutorials? seems like this could bloat the repo over time |
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@janosh, I agree with you that this might be a large number, but otherwise, people cannot test the workflows with realistic data. |
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I think i had a look at the data size: it was not more than 4 MB |
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@janosh To add further, i think this is currently one of our most complex workflows. We can, unfortunately, not run it with most of the forcefields as the accuracy is not good enough yet. I might be able to reduce the number of points along the ev curve a bit to get still a good fit but that would mean running yet another workflow just for test data. Not sure it is worth the effort in this one case. Btw, we now have: https://materialsproject.github.io/atomate2/tutorials/tutorials.html |
* add info on jobflow remote and lobster workflow * remove file and fix linting * add another phonon example * add tutorial for phonons including mock_vasp * add tutorial test * test tutorial test * test tutorial test * test tutorial test * test tutorial test * split up workflow again * split up workflow again * split up workflow again * split up workflow again * add automerge * add automerge * add mock lobster and a lobster tutorial * fix bug in tutorial and fix calc summary * add plot * fix linting * fix linting * more type hints * fix linting * fix linting * fix linting * fix linting * fix more linting * fix final linting * Update pyproject.toml * adapt tutorial * fix linting and add a tmp dir to tutorial execution * remove file * print ref and actual values in testing.lobster.verify_inputs ValueError * add a qha tutorial * add unit in document * add tutorials to doc * fix linting * fix syntax * add tutorials to doc attempt2 * fix line length * fix line length * final fix linting * test fixing the linter again * update tests * fix linting * fix linting * fix more linting * fix more linting * fix more linting * fix tutorial * update gruneisen workflow * update gruneisen workflow * update gruneisen workflow * update test * fix linting * fix linting * fix linting * fix linting * hopefully fix linting errors * exclude grunisen file from ruff * ADD COMMENTS --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
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