FAIRmat-NFDI / nomad-parser-plugins-simulation / 21869152946

71%

Build Type

push

github

Committed by web-flow

Commit Message

Qe gipaw parser (#48)

* moved custom workflow props to h5md

* removed old schema dependencies, working h5md tests

* generalize get_output() step 1 for rdfs

* generalized to msd outputs

* reduced test data file

* 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

* ruff

* update CustomOutputs

* working up to custom ensemble outputs

* fully working custom MD results

* code clean

* ruff

* clean prints

* h5md attribute annotation broken

* save before comment test

* non-commented annot working except rdf.value

* working tests again

* code clean and formatting

* new cond dep approach

* Add vscode settings

* Move remove_annotations utils

* Add qe gipaw parser

* Implement support for xml mainfile

* Update qe parser spec

* Fix generic workflow

* Fix workflow for xml

* Remove exec time constraint

* Parse gipaw xml for v7.4.1

* Fix rename

* Fix rebase

* Fix rebase

* Cache mainfile parser

* Fix mainfile assignment

* Populate `Outputs` section for `nmr` (#116)

* Add vscode settings

* Move remove_annotations utils

* Add qe gipaw parser

* Use add_mapping_annotations util

* Implement support for xml mainfile

* Update qe parser spec

* Fix generic workflow

* Fix workflow for xml

* Remove exec time constraint

* Parse gipaw xml for v7.4.1

* populate Outputs section for nmr

* mapped Section with add_mapping_annotations

* removed simulation.outputs with remove_mapping_annotations

* replaced .@ with .magnetic_shieldings

* fixed get_magnetic_shieldings

* added annotation_keys for gipaw

* added magnetic susceptibilities

* fixed names

* updated tests and test data

* parse mag sus in xml 1st attempt

* moved custom workflow props to h5md

* removed old schema dependencies, working h5md tests

* generalize get_output() step 1 for rdfs

* generalized to msd outputs

* reduced tes... (continued)

Run Details

415 of 498 new or added lines in 13 files covered. (83.33%)

5 existing lines in 2 files now uncovered.

5618 of 8291 relevant lines covered (67.76%)

0.68 hits per line