Draft: minimal interface for Quantum ESPRESSO integration#440

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41bY:qe-integration

Commits on Sep 29, 2025

Commits on Oct 3, 2025

First version for QEStaticMaker
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Commits on Oct 6, 2025

Merge branch 'qe-integration' of https://github.com/41bY/autoplex into qe-integration
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Consistent format for QE schema
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Merge branch 'qe-integration' of https://github.com/41bY/autoplex into qe-integration
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Build pwi input using settings dicts (run_settings, kpoints and pseuso). make method accecepts structures in different formats: Ase, pymatgen, ASE-readable files
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Use of ase.io.read to extract output quantities. The @job 'run_qe_static' return TaskDoc with input, output and metadata
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Added InputDoc, OutputDoc and TaskDoc
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Use QeStaticInputGenerator to generate one InputDoc for each scf calculation, containing QE input settings
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Added new methods and classes to init
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Basic files to reproduce and test QeStaticMaker
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Removed old implementation
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Merge branch 'qe-integration' of https://github.com/41bY/autoplex into qe-integration
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pre-commit auto-fixes
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