Draft: minimal interface for Quantum ESPRESSO integration#440
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41bY wants to merge 21 commits intoautoatml:mainfrom
Open
Draft: minimal interface for Quantum ESPRESSO integration#44041bY wants to merge 21 commits intoautoatml:mainfrom
41bY wants to merge 21 commits intoautoatml:mainfrom
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…o qe-integration
…o qe-integration
…o). make method accecepts structures in different formats: Ase, pymatgen, ASE-readable files
…tic' return TaskDoc with input, output and metadata
…ulation, containing QE input settings
…o qe-integration
Collaborator
naik-aakash
reviewed
Oct 7, 2025
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| name: str = "qe_static" | ||
| command: str = "pw.x" |
Collaborator
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Maybe better to add QE_CMD in autoplex.settings ? And use that as default , similar to as we do for castep
autoplex/src/autoplex/settings.py
Line 124 in bfc9509
naik-aakash
reviewed
Oct 7, 2025
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| @job | ||
| def run_qe_static(input: InputDoc, command: str) -> TaskDoc: |
Collaborator
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Is this specifically just for static? Seems like a generic QE call. Maybe rename this?
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Summary
Draft PR for a minimal Quantum ESPRESSO interface to autoplex.
Contains
.pwisettings dictionaries and run SCF:autoplex/misc/qe/jobs.pyautoplex/tests/auto/QE/