FAIRmat-NFDI / nomad-parser-plugins-simulation / 21166967891

63%

develop: 66%

Build Type

Pull #129

github

Committed by ndaelman-hu

Commit Message

Convert manual pseudopotential extraction to mapping parser

Replace manual _add_pseudopotentials() method with mapping parser approach:

- Refactor get_pseudopotentials() to get_pseudopotentials_xml() transformer
- Transformer extracts data from JMESPath-filtered atomtypes array
- Returns list of dicts that mapping parser converts to Pseudopotential objects
- Delete manual navigation and object creation code (73 lines removed)
- Remove call to _add_pseudopotentials() from write_to_archive()

The mapping parser automatically instantiates Pseudopotential objects using
the section annotation added in previous commit and quantity annotations
already defined in vasp.py.

Addresses ladinesa's review comments on PR #129 (lines 149, 192).

Pull Request Pull Request #129: Add pseudopot parsing

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105 of 147 new or added lines in 10 files covered. (71.43%)

71 existing lines in 4 files now uncovered.

4349 of 6922 relevant lines covered (62.83%)

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