FAIRmat-NFDI / nomad-parser-plugins-simulation / 22346922543

70%

develop: 71%

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push

github

Committed by web-flow

Commit Message

Gromacs parser model method (#130)

* docs: Add parser testing strategy discussion paper

* fixed code highlighting syntax

* Added method/force field parameter parsing

* removed unneccessary docs page

* ForceField.contributions not added to archive

* Updated test-data  to work with current MDAnalysis (2.10.0). Replaced hardcoded exlusion of GMX2024 with dynamic support check, to reflect major changes in MDAnalysis

* Added timestep, thermostat and parostat parameter parsing

* Linting fix (#145)

* Fixed Linting error

* bond_list parsing and test

* Added angle and dihedral parsing

* patches for processing (#152)

* Update src/nomad_simulation_parsers/parsers/lammps/file_parsers.py

Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

---------

Co-authored-by: ladinesa <67910858+ladinesa@users.noreply.github.com>
Co-authored-by: Joseph Rudzinski <JFRudzinski@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>

Run Details

400 of 450 new or added lines in 6 files covered. (88.89%)

18 existing lines in 3 files now uncovered.

6068 of 8725 relevant lines covered (69.55%)

0.7 hits per line