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JuDFTteam / aiida-fleur

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://aiida-fleur.readthedocs.io
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Delete xml utility #118

Closed janssenhenning closed 3 years ago

janssenhenning commented 3 years ago

This is a follow-up PR for #111, #115, #116 which moved all the XML parsing and modifications out of aiida-fleur into masci-tools. As a consequence of this the xml_util module is now essentially unused. This PR removes any remaining references to the module and replaces them with masci-tools functions

Note extract_corelevels might have to be adapted further since it used the parser_info argument, which was replaced by the logger functionality in masci-tools

codecov[bot] commented 3 years ago

Codecov Report

Merging #118 (045df58) into develop (e89afd5) will decrease coverage by 0.45%. The diff coverage is 100.00%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop     #118      +/-   ##
===========================================
- Coverage    63.92%   63.47%   -0.46%     
===========================================
  Files           70       68       -2     
  Lines         9694     8909     -785     
===========================================
- Hits          6197     5655     -542     
+ Misses        3497     3254     -243
Impacted Files Coverage Δ
aiida_fleur/calculation/fleurinputgen.py 75.66% <100.00%> (+0.08%) :arrow_up:
aiida_fleur/tools/extract_corelevels.py 84.81% <100.00%> (+0.33%) :arrow_up:
aiida_fleur/tools/io_routines.py 66.66% <100.00%> (+0.40%) :arrow_up:

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broeder-j commented 3 years ago

To extract_corelevels: It is fine to drop parser_info. the first logging was ill designed and the way it was done to parse the dictionary or list to everyfunction, which could then add log messages. Which is obsolete. There should be a way to access the logs of the parser from a workchain.

The overall right solution would be to move extract_corelevels functionality to masci-tools and use the new parser, but this does not have to be part of this pull request. From my point this can be merged.