Fix interactions

[JFRudzinski]

No description provided.

[JFRudzinski]

@ladinesa I did not find any case with inhomogeneous interactions. I simply removed your fix and everything works fine.

In fe_test, there are interactions that don't have atom_indices or atom_labels at all, but that should be fine, they are just describing the general force field.

Can you have a look again? If you find an example with inhomogeneous interactions just point me to it so I can take a look and try to come up with a fix.

[JFRudzinski]

@ladinesa I made a fix in parse_interactions() in mdanalysis.py that avoids this lammps situation with the inhomogeneous atom_labels. I still did not see a case with inhomogeneous indices. Hopefully this is enough for now.

You will also notice that I remove some storage of (incorrect) parameters. When we work on the new schema and parser plugins, we will do a better job grabbing some of the interaction parameter information by parsing the raw files directly (MDAnalysis does not robustly access this info)

Let me know what you think and if you see any other potential issues.

[coveralls]

Pull Request Test Coverage Report for Build 9109889242

Details

• 9 of 11 (81.82%) changed or added relevant lines in 3 files are covered.
• No unchanged relevant lines lost coverage.
• Overall coverage decreased (-0.02%) to 88.168%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
atomisticparsers/utils/mdanalysis.py	4	6	66.67%

Totals
Change from base Build 8830505722:	-0.02%
Covered Lines:	6237
Relevant Lines:	7074

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💛 - Coveralls

[ladinesa]

Hi @JFRudzinski I just run the tests and I did not find any more errors. Please merge.