Lattice dynamics workflow using Pheasy #1063
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Modified some parts based on Janine's comments.
…atomate2 into atomate2_jz_pheasy
…group for crystals.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1063 +/- ##
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- Coverage 4.32% 3.95% -0.38%
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Files 178 192 +14
Lines 12911 14246 +1335
Branches 1278 1421 +143
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+ Hits 559 564 +5
- Misses 12321 13651 +1330
Partials 31 31
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no idea, never used or installed Alamode before. the best solution would be for them to publish pre-compiled wheels to PyPI so the code doesn't need to be re-compiled from scratch on every CI run as that's both slow and tends to be brittle |
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@naik-aakash set up a docker for https://github.com/autoatml/autoplex but it has been a massive amount of work. Before this, we did the compilation on the repo. The slowness was a real problem. But not sure it is realistic to get the wheels. |
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Could offer an issue bounty to get buy in. Happy to pitch 50$ |
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@janosh thank you for offering this. I am unsure about the timescales for such solutions. We would like to have the workflow available as soom as possible due to the planned atomate2 paper. |
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In that case, @JaGeo & @naik-aakash can you pls help with the compilation of alamode on the repo?
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These are the exact commands to install Alamode: |
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Just add it to the workflow file. You can see how micromamba is used for installation here: atomate2/.github/workflows/testing.yml Line 61 in 3d55b2b |
| @@ -162,6 +162,7 @@ class BasePhononMaker(Maker, ABC): | |||
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| kpath_scheme: str = "seekpath" | |||
| code: str = None | |||
| mp_id: str = None | |||
| @@ -202,6 +202,8 @@ def test_phonon_wf_vasp_only_displacements_no_structural_transformation( | |||
| assert_allclose( | |||
| responses[job.jobs[-1].uuid][1].output.primitive_matrix, | |||
| ((0, 1, 0), (0, 0, 1), (1, 0, 0)), | |||
| rtol=1e-8, | |||
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@hrushikesh-s @naik-aakash and I are working on fixing these tests. I think I messed something up with the test files. I might have time later tonight. So, maybe skip those tests first.
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Aah. Sorry! Different test 😅. But I meant the update to the latest phonopy. Sorry!
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oh okay okay. I was wondering why suddenly the test_phonons.py file was failing 😅
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