FAIRmat-NFDI / nomad-parser-plugins-simulation

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LAST BUILD ON BRANCH lammps-parser_model-method

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Build # 20137112214

Build Type

push

github

Committed by web-flow

Commit Message

Gromacs parser (#115)

* Initial gromacs parser

* Extend gromacs parser

* Move parsing of pbc and energies to log

* Add mdp and xvg parsers

* Use add annot util

* Add gromacs mdanalysis parser

* Reanem mdanalysis parser

* Initial parsing of workflow

* Updated Gromacs schema to use 'model_system.Representation', added tests for Gromacs parser

* Changed 'Cell' to 'Representation' in MDParserUtils

* Changed 'Cell' to 'Representation' in MDParserUtils

* Extend gromacs parser

* Updated gromacs schema to implement recent changes in 'nomad-simulations'

* Fixed issues from rebasing

* Split regex line in log_parser for Ruff compliance

* Corrected version conflict in mdparserutils

* More merge conflicts

---------

Co-authored-by: Bernadette Mohr <bernadette.mohr@physik.hu-berlin.de>

Run Details

495 of 738 new or added lines in 11 files covered. (67.07%)

5133 of 7665 relevant lines covered (66.97%)

0.67 hits per line