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Spx refactor #505

Merged
merged 33 commits into from
Jan 27, 2022
Merged

Spx refactor #505

merged 33 commits into from
Jan 27, 2022

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samwaseda
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@samwaseda samwaseda commented Jan 19, 2022

I mostly refactored the SPHInX output. There's however one important change: the output is now DataContainer. I think this allows the user to see a more insightful output data when job['output/generic'] is called. Older SPHInX calculations can still be loaded (and will also work like before), but you can also update the output via job.update_sphinx(). And if the job is meant to be kept for a long time, the update should be effectuated at some point, because probably at some point we (or rather I) will drop the conventional hdf format support.

@samwaseda samwaseda marked this pull request as draft January 19, 2022 22:47
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coveralls commented Jan 19, 2022

Pull Request Test Coverage Report for Build 1749937339

  • 207 of 256 (80.86%) changed or added relevant lines in 3 files are covered.
  • 1 unchanged line in 1 file lost coverage.
  • Overall coverage increased (+0.04%) to 70.199%

Changes Missing Coverage Covered Lines Changed/Added Lines %
pyiron_atomistics/sphinx/interactive.py 0 4 0.0%
pyiron_atomistics/sphinx/base.py 202 247 81.78%
Files with Coverage Reduction New Missed Lines %
pyiron_atomistics/lammps/structure.py 1 75.08%
Totals Coverage Status
Change from base Build 1723178896: 0.04%
Covered Lines: 11667
Relevant Lines: 16620

💛 - Coveralls

@samwaseda samwaseda marked this pull request as ready for review January 21, 2022 08:29
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@samwaseda
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@niklassiemer Black is failing. Is there a possibility to enforce the conversion?

@pmrv pmrv added the format_black reformat the code using the black standard label Jan 26, 2022
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ah nice thanks :D

@samwaseda samwaseda merged commit 401a286 into master Jan 27, 2022
@delete-merged-branch delete-merged-branch bot deleted the spx_refactor branch January 27, 2022 07:33
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4 participants