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qe-tools
Python tools for working with Quantum ESPRESSO.
[!WARNING] The
qe-toolspackage is being redesigned significantly for the next major release (v3.0). Expect the API onmainto be very unstable until the alpha release, and even then there could be breaking changes.
📋 Road map
The basic features we want to offer, in order of priority:
- Output parsing: see current design.
- Interoperability with other tools (AiiDA,
pymatgen, ASE, MaRDA extractors, ...). - Input file parsing / generation / validation.
- Definitions and explanations of failure modes.
- (tbd) Error handling approaches.
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