FAIRmat-NFDI / nomad-parser-plugins-simulation

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Build # 22353432580

Build Type

push

github

Committed by web-flow

Commit Message

Gromacs parse system hierarchy (#153)

* Fixed Ruff complaint

* Fixed failing test/skipping tests until update of test data

* Added creation and parsing of system hierarchy

* Fixed system hierarchy not being fully parsed, added tests/data/protein_small, updated tests

* Resolved Copilot review comments.

* Optimized the system hierarchy parsing, minimizing number of trajectory searches.

* Added negation exeption for test data log files to gitignore

* Pruned water trajectories to reduce test time

Run Details

275 of 315 new or added lines in 5 files covered. (87.3%)

18 existing lines in 2 files now uncovered.

6380 of 8995 relevant lines covered (70.93%)

0.71 hits per line