nomad-coe / atomistic-parsers

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LAST BUILD ON BRANCH v1.0.3

branch: v1.0.3

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• v1.0.3
• 100-errors-from-pyiron-lammps-log
• 108-add-support-for-mole-in-energy-quantities-in-h5md-parser
• 109-test-issue
• 112-update-gromacs-parser
• 115-problematic-parsing-of-traj-files-from-ase
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• 120-h5md-debugging-for-shear-flow-sims
• 122-gromacs-processing-fails-due-to-incorrect-parsing-of-input-params
• 122-rebased-to-entry-point
• 139-visualize-systems-with-topology-information-only
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Build # 12746979472

Build Type

push

github

Committed by web-flow

Commit Message

Rebase of 115 (#140)

* initial commit for trajectory parser

* suggestion for new parser

* add traj examples

* Use common parser for asap and ase

* Adapt binary header fix

* Fix tests

* Minor fix

---------

Co-authored-by: Julia Schumann <jul.schumann86@gmail.com>
Co-authored-by: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>

Run Details

109 of 130 new or added lines in 5 files covered. (83.85%)

6337 of 7186 relevant lines covered (88.19%)

0.88 hits per line