[New Feature]A Wannier90 interface for ABACUS: abacusw90#7248
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ZhouXY-PKU wants to merge 14 commits intodevelopfrom
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[New Feature]A Wannier90 interface for ABACUS: abacusw90#7248ZhouXY-PKU wants to merge 14 commits intodevelopfrom
ZhouXY-PKU wants to merge 14 commits intodevelopfrom
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Implement core interface class for ABACUS-Wannier90 workflow, including methods for setting parameters, preparing files, and executing the workflow.
This README provides an overview of the ABACUS Wannier90 interface, detailing features, installation instructions, a quick start guide, and workflow steps.
Updated script documentation for clarity and added details on post-processing checks.
This script demonstrates the use of LCAO basis with Gamma-only settings for ABACUS Wannier90, including structure definition and parameter settings.
![github-code-quality[bot]](https://avatars.githubusercontent.com/u/9919?s=60&v=4){kind=small}
| Input/Output utilities for ABACUS and Wannier90 files. | ||
| """ | ||
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| import numpy as np |
| """ | ||
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| import numpy as np | ||
| from pathlib import Path |
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| import numpy as np | ||
| from pathlib import Path | ||
| from typing import List, Dict, Optional |
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Unit Tests and/or Case Tests for my changes
Any changes of core modules? (ignore if not applicable)
Please refer to README.md of abacusw90