lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL

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WorkChain to combine Cp2k and Phonopy #79

Closed danieleongari closed 3 years ago

danieleongari commented 3 years ago

NOTE: keeping self.ctx.phonon and all the StructureData of 6N displacements in the memory, can be soon too expensive for medium numbers of atom. We have better to store them and and load them later.

EDIT: in real-life testing this was not a real problem

danieleongari commented 3 years ago

I wrote some line of documentations and fix the pre-commit. We can merge since the work chain is now widely tested. @ltalirz, please give a look on why the CI is failing: it look like

E: Unable to locate package postgresql-10

Does it possibly need to be updated to py3.8 we are currently using?

ltalirz commented 3 years ago

Does it possibly need to be updated to py3.8 we are currently using?

Yes - I'll prepare a quick fix in a separate PR.

ltalirz commented 3 years ago

@danieleongari fixed in https://github.com/lsmo-epfl/aiida-lsmo/pull/81 and merged

danieleongari commented 3 years ago

@ltalirz I rebased but it is still making problems

codecov-commenter commented 3 years ago

Codecov Report

Merging #79 (ae0e9a8) into develop (3f98be3) will decrease coverage by 2.33%. The diff coverage is 26.54%.

@@             Coverage Diff             @@
##           develop      #79      +/-   ##
===========================================
- Coverage    78.73%   76.40%   -2.34%     
===========================================
  Files           32       33       +1     
  Lines         2417     2530     +113     
===========================================
+ Hits          1903     1933      +30     
- Misses         514      597      +83

Impacted Files	Coverage Δ
aiida_lsmo/workchains/cp2k_phonopy.py	`25.89% <25.89%> (ø)`
aiida_lsmo/workchains/__init__.py	`100.00% <100.00%> (ø)`

Continue to review full report at Codecov.

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ltalirz commented 3 years ago

Hehe, and that despite all tests passing on my PR!

There was an aiida-core minor release today which might have had something to do with it, but I'm not quite sure what to make of the error message pgtest~=1.3.1 not being found - it's clearly there, and it's not e.g. restricted to a certain python version.

Nevertheless, I'll try bumping the python version used in the tests to 3.8. PR is merged https://github.com/lsmo-epfl/aiida-lsmo/pull/82 and all tests pass again.

Can you please try rebasing again? If that fails , I can only imagine that it is some weird cache problem on github actions (never happened to me before)

ltalirz commented 3 years ago

Can you please try rebasing again?

Just updated the branch myself

ltalirz commented 3 years ago

Ok, looks like the issue is fixed. The remaining warning is about some formatting in the docs I guess