Modify where number of bond types is chosen from

[raynol-dsouza]

As discussed in the pyiron meeting yesterday (14/03/2022), I changed the variable from which the number of bond types is chosen to be written to the structure.inp file.

[coveralls]

Pull Request Test Coverage Report for Build 2015615522

• 0 of 0 changed or added relevant lines in 0 files are covered.
• 9 unchanged lines in 1 file lost coverage.
• Overall coverage increased (+0.3%) to 70.72%

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Files with Coverage Reduction	New Missed Lines	%
pyiron_atomistics/atomistics/structure/structurestorage.py	9	86.76%

Totals
Change from base Build 1981206027:	0.3%
Covered Lines:	11900
Relevant Lines:	16827

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💛 - Coveralls

[raynol-dsouza]

The change seems to be breaking multiple workflows. I will re-open the PR once I have a better idea of where else this bit is used.

[raynol-dsouza]

I just double checked that the notebooks that fail in the tests and my local machine are tests_sphinx_sphinx_check_all.ipynb and sqs.ipynb. My changes shouldn't be affecting these notebooks at all...

EDIT: I reverted the changes and confirmed that the change does not break the above mentioned tests.

[sudarsan-surendralal]

Yeah, the changes you made shouldn't break those notebooks and it has to be something else. But coming back to the bonds issue, it'll be great if you can add the short example you showed on Monday as a unittest just to ensure that any changes in the future doesn't break your jobs. As an example see:

pyiron_atomistics/tests/lammps/test_base.py

Line 172 in 54cc6e6

def test_lammps_water(self):

[raynol-dsouza]

Thanks for the suggestion! I’ll add a test for this.

[sudarsan-surendralal]

Thanks for the tests. I think a couple of changes would still be necessary

[sudarsan-surendralal]

LGTM :)! Just a minor simplification recommendation