Closed skatnagallu closed 4 months ago
Unittest fails with AttributeError: energy_free. I am not sure why
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.
Based on @freyso's comment, I suggest to copy generic.cell
, which will probably also solve the problem with CI
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.
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pyiron_atomistics/init.py | 1 | 97.92% | ||
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Shouldn't we change the key to 'cells' here ?
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.
can be merged now
Changed the cells property to repeat based on number of steps to fix issue #1378