115 problematic parsing of traj files from ase

[ladinesa]

No description provided.

[coveralls]

Pull Request Test Coverage Report for Build 10904074784

Details

• 111 of 132 (84.09%) changed or added relevant lines in 7 files are covered.
• 131 unchanged lines in 2 files lost coverage.
• Overall coverage decreased (-0.08%) to 88.094%

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Changes Missing Coverage	Covered Lines	Changed/Added Lines	%
atomisticparsers/asap/parser.py	17	19	89.47%
atomisticparsers/utils/parsers.py	89	108	82.41%

Files with Coverage Reduction	New Missed Lines	%
tests/test_gromacsparser.py	8	96.34%
atomisticparsers/gromacs/parser.py	123	78.92%

Totals
Change from base Build 10848707148:	-0.08%
Covered Lines:	6252
Relevant Lines:	7097

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💛 - Coveralls

[schumannj]

I have tested this branch with my trajectory files and it works well in getting the structure as well as energies and forces.

One potential issue I noticed, is that the name of the calculator, (in my case "vasp") is listed under method>force_field>model>

Not sure it there is a clear way to tell if it was originally from a force field calculation or DFT. The traj.files I have available from my own previous work also have a range of level of detail. So it would be difficult to extract something general.
For my own use case it is enough to have structures and energies for now.