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Simplify phonon get_supercell_size()
and test clean up
#783
Conversation
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #783 +/- ##
==========================================
- Coverage 77.03% 76.64% -0.40%
==========================================
Files 122 114 -8
Lines 9108 8502 -606
Branches 1429 1275 -154
==========================================
- Hits 7016 6516 -500
+ Misses 1663 1599 -64
+ Partials 429 387 -42
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waiting on |
looks like we can successfully migrate CI deps installation to |
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looks like the test failures could be related to recent |
get_supercell_size()
pip
to uv
@janosh: I must admit, I can't see how that PR would cause the issue here. The command being called here is |
I think we already talked about a similar issue here ( #781 , not the CHGNet issue but the one of the band structure workflow). I think emmet was at fault. |
See #781 (comment) |
@Andrew-S-Rosen my bad, should have looked more closely at the stack trace. was going mostly by temporal correlation 😅 @JaGeo thanks for the pointer! i missed that discussion 🙏 |
should be obsolete now with revert_default_dtype context manager
d92c31d
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pip
to uv
get_supercell_size()
and test clean up
more lobster mismatching POSCAR fixes
…roject#783) * simplify phonon job get_supercell_size() * remove torch.set_default_dtype(torch.float32) from test_phonon_wf() should be obsolete now with revert_default_dtype context manager * include method (vasp|force field) in phonon flow test names * simplify test_phonon_wf_force_field with intermediate variables * remove duplication by using si_structure pytest fixture * ruff fixes
vasp
|force_field
) inPhononMaker
test namesget_supercell_size()
jobpytest
structure fixtures to reduce duplication