FAIRmat-NFDI / nomad-polymerization-reactions / 19932291270

89%

push

github

Monomer as an entry schema (#85)

* Refactor monomer into an entry schema

* Add xtb features

* Remove unwanted param in entry point

* Rename coordinates to positions

* Section reference for monomers

* Reading from zip file

* Reoder

* Generate visualization todo

* `MonomerReference` section; remove data_file

* Remove parsing-related methods

* Specify monomer reference

* Ruff

* Fix pytest

* Update CI tests

* Move and rename

59 of 87 new or added lines in 2 files covered. (67.82%)

206 of 244 relevant lines covered (84.43%)

1.09 hits per line