changed the generic cells property

[skatnagallu]

Changed the cells property to repeat based on number of steps to fix issue #1378

[skatnagallu]

Unittest fails with AttributeError: energy_free. I am not sure why

[freyso]

I think this approach is suboptimal.

The relaxHist.sx output replicates the cell, so it should be parsable (and it actually seems to be parsed into "output.cell" rather than ...".cells" (with s), see sphinx/output_parsers.py lines 192-196. I'd rather rename the parsing target in the parser, because then we would be ready for future implementations of automatic cell optimization.

[samwaseda]

Based on @freyso's comment, I suggest to copy generic.cell, which will probably also solve the problem with CI

[coveralls]

Pull Request Test Coverage Report for Build 8720068328

Warning: This coverage report may be inaccurate.

This pull request's base commit is no longer the HEAD commit of its target branch. This means it includes changes from outside the original pull request, including, potentially, unrelated coverage changes.

• For more information on this, see Tracking coverage changes with pull request builds.
• To avoid this issue with future PRs, see these Recommended CI Configurations.
• For a quick fix, rebase this PR at GitHub. Your next report should be accurate.

Details

• 4 of 4 (100.0%) changed or added relevant lines in 1 file are covered.
• 1 unchanged line in 1 file lost coverage.
• Overall coverage increased (+0.01%) to 93.209%

---

Files with Coverage Reduction	New Missed Lines	%
pyiron_atomistics/init.py	1	97.92%

Totals
Change from base Build 8572185654:	0.01%
Covered Lines:	14275
Relevant Lines:	15315

---

💛 - Coveralls

[skatnagallu]

Shouldn't we change the key to 'cells' here ?

[samwaseda]

Shouldn't we change the key to 'cells' here ?

I guess we should discuss it at the pyiron meeting. For now if the tests pass we can live with what we get here.

[skatnagallu]

can be merged now

[samwaseda]

As soon as Black runs I'm fine with merging it