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Change MatPesGGAPlusMetaGGAStaticMaker.output to dict containing both statics #586

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merged 6 commits into from
Oct 20, 2023

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@janosh janosh commented Oct 20, 2023

Change MatPesGGAPlusMetaGGAStaticMaker.output from static2.output to {"static1": static1.output, "static2": static2.output}. Brings it more in line with e.g. BandStructureMaker:

outputs = {}
bandstructure_type = self.bandstructure_type
if bandstructure_type in ("both", "uniform"):
uniform_job = self.bs_maker.make(
static_job.output.structure,
prev_vasp_dir=static_job.output.dir_name,
mode="uniform",
)
uniform_job.name += " uniform"
jobs.append(uniform_job)
output = {
"uniform": uniform_job.output,
"uniform_bs": uniform_job.output.vasp_objects[VaspObject.BANDSTRUCTURE],
}

ac67d33 pytest addopts = "-p no:warnings --import-mode=importlib"
4a7a942 fix should_stop_children RuntimeError err msg calling handle_unsuccessful defuse_unsuccessful
7f6219a MatPesGGAPlusMetaGGAStaticMaker change output from static2.output to {"static1": static1.output, "static2": static2.output}
e47db54 test_matpes_gga_plus_meta_gga_static_maker assert isinstance(flow.output, dict)
5aced19 rename output to task_doc in matpes and mp tests

@janosh janosh added testing Test all the things mp MP jobs/workflows labels Oct 20, 2023
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codecov bot commented Oct 20, 2023

Codecov Report

Merging #586 (d0aa2a4) into main (478b444) will decrease coverage by 0.01%.
Report is 2 commits behind head on main.
The diff coverage is 25.00%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #586      +/-   ##
==========================================
- Coverage   75.49%   75.49%   -0.01%     
==========================================
  Files          80       80              
  Lines        6725     6728       +3     
  Branches      992      992              
==========================================
+ Hits         5077     5079       +2     
- Misses       1342     1343       +1     
  Partials      306      306              
Files Coverage Δ
src/atomate2/lobster/jobs.py 94.28% <100.00%> (ø)
src/atomate2/vasp/flows/lobster.py 86.95% <ø> (ø)
src/atomate2/vasp/flows/matpes.py 83.33% <100.00%> (+0.98%) ⬆️
src/atomate2/common/schemas/elastic.py 88.65% <0.00%> (ø)
src/atomate2/lobster/run.py 48.64% <0.00%> (ø)
src/atomate2/cp2k/run.py 45.65% <0.00%> (ø)
src/atomate2/vasp/run.py 39.34% <0.00%> (ø)
src/atomate2/vasp/flows/core.py 89.51% <20.00%> (+0.08%) ⬆️
src/atomate2/cp2k/flows/core.py 57.14% <0.00%> (-0.64%) ⬇️

@janosh janosh enabled auto-merge October 20, 2023 21:45
@janosh janosh merged commit 0f63732 into main Oct 20, 2023
@janosh janosh deleted the matpes-static-flow-output-dict branch October 20, 2023 21:55
@utf utf added the fix Bug fix PR label Oct 21, 2023
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