FAIRmat-NFDI / nomad-parser-plugins-simulation / 19230465965

67%

Build Type

push

github

Committed by web-flow

Commit Message

Migrate md (#49)

* moved custom workflow props to h5md

* class name / import updates

* more renaming

* reverted outputs renaming to results

* update naming fhiaims

* removed old schema dependencies, working h5md tests

* simple rdf implementation

* generalize get_output() step 1 for rdfs

* generalized to msd outputs

* remove errors from msd for now

* reduced test data file

* update test data path

* corrected small test file and updated tests

* removed unused output list function

* updated get_ouput_data function, removed observable_type labeling

* revert nomad-simulations changes to pyproject

* simplified get_output

* ruff

* update CustomOutputs

* added diffusion constants

* add annotations and initial function for parsing ensemble custom data

* working up to custom ensemble outputs

* bonds and value magnitude for bond_len test

* custom ensemble hist working

* custom bond hist and vacf working

* fully working custom MD results

* update schema

* removed some logic complexity

* code clean

* ruff

* clean prints

* optional dep for mdanalysis

* ruff update

* h5md attribute annotation broken

* ruff format

* save before comment test

* non-commented annot working except rdf.value

* working tests again

* convert remaining annotations to use helper add_mapping_annotation

* code clean and formatting

* fix long line

* new cond dep approach

* clarifying h5_parser handling

* updated scalar detection

* improve skip @type

* match cond dep with nomad-sim version

* fixed lammps test and ruff after nomad-sims merge

* CI/CD with all deps

* ignore unused import for ruff

* close file in get_observable_type

Run Details

290 of 328 new or added lines in 13 files covered. (88.41%)

10 existing lines in 4 files now uncovered.

4232 of 6719 relevant lines covered (62.99%)

0.63 hits per line