[WIP] Refactoring to include outputs parsing#80

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gbrunin wants to merge 16 commits intoaiidateam:mainfrom gbrunin:develop

+38,488-250

Commits on Nov 21, 2024

✨ First draft of PwParser
mbercx
committed
Modified the structure of the code to split between inputs and outputs. Made many functions as public since they could be useful to users and outside of their context.

gbrunin
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mbercx
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Refactored structure with inputs/outputs.

gbrunin
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mbercx
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Abstraction of base outputs, added ase and pymatgen files where the conversions should take place. In all other files, ase and pymatgen should not be used.

gbrunin
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mbercx
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Added pycharm stuff in gitignore.

gbrunin
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mbercx
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Added general parse method to output files.

gbrunin
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mbercx
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Updated imports in tests.

gbrunin
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mbercx
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Added pymatgen and ase checks in respective files.

gbrunin
authored and
mbercx
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Refactoring with Outputs objects relying on Parsers. This allows flexibility regarding the number of output files for each type of computation, e.g. NEB.

gbrunin
authored and
mbercx
committed
👌 PwOutput: Small changes to code
mbercx
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✨ Add basic stdout parsing functionality
mbercx
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✨🧪 Add missing qes-1.0.xsd schema and XML parsing tests
mbercx
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🔧 Update dependencies; fix pre-commit & tests
mbercx
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📚 [WIP] Add some basic documentation and design notes
mbercx
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Commits on Nov 22, 2024