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Ran 05 Jul 2024 12:26PM UTC

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Committed 05 Jul 2024 12:22PM UTC coverage: 96.226% (+9.6%) from 86.647%

Job # 9808225792.3

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Commit Message

Bugfix: Nomad parsing, atom_types mapping on chemical_formula and use of chemical_symbols (#362)

* Add entrypoint for nomad parser

* Fix dev_tools imports

* Copy parser and schema from nomad

* Fixes bug of incorrect assumption that atom_types can always be interpreted into a chemical_formula, fixes bug how ase chemical_symbols was used

* Typo

* src/pynxtools/nomad/parser.py

* Added missing import

* Raises in question replaced  with logger

* Removed nomad_plugin entry in pyproject.toml

* Minor array indexing

* Minor

---------

Co-authored-by: domna <florian.dobener@physik.hu-berlin.de>
Co-authored-by: mkuehbach <markus.kuehbach@hu-berlin.de>
Co-authored-by: mkuehbach <markus.kuehbach@physik.hu-berlin.de>

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