FAIRmat-NFDI / nomad-parser-plugins-simulation / 20136411595

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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

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

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