Draft: minimal interface for Quantum ESPRESSO integration#440

Open

41bY wants to merge 21 commits intoautoatml:mainfrom

41bY:qe-integration

Commits on Oct 3, 2025

First version for QEStaticMaker
41bY
committed

Commits on Oct 6, 2025

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