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Update README with important notice #53

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Merged
AsymmetryChou merged 1 commit into from
Jul 12, 2026
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Update README with important notice #53

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7 changes: 7 additions & 0 deletions README.md
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Original file line number Diff line number Diff line change
@@ -1,5 +1,12 @@
# DPNEGF

> ⚠️ **IMPORTANT NOTICE**
>
> **[English]**
> This repository is no longer actively maintained. `dpnegf` has officially joined the **Deepmodeling** open-source community! All future development, updates, and maintenance (including GPU support and performance optimizations) will take place in our new repository.
> 👉 **Please visit our new home: [deepmodeling/dpnegf](https://github.com/deepmodeling/dpnegf)**
>

Comment on lines +3 to +9

@coderabbitai coderabbitai Bot Jul 12, 2026

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🎯 Functional Correctness | 🟡 Minor | ⚡ Quick win

Update the installation URL to match the new repository.

The notice redirects users to deepmodeling/dpnegf, but the installation instructions still clone DeePTB-Lab/dpnegf at Line 32. This sends users back to the repository described as unmaintained and undermines the migration notice.

-        git clone https://github.com/DeePTB-Lab/dpnegf.git
+        git clone https://github.com/deepmodeling/dpnegf.git
🤖 Prompt for AI Agents 
Verify each finding against current code. Fix only still-valid issues, skip the
rest with a brief reason, keep changes minimal, and validate.

In `@README.md` around lines 3 - 9, Update the repository URL used by the README
installation clone command to point to deepmodeling/dpnegf, keeping the existing
installation instructions unchanged otherwise.

**DPNEGF** is a Python package that integrates the Deep Learning Tight-Binding (**DeePTB**) approach with the Non-Equilibrium Green’s Function (**NEGF**) method, establishing an efficient quantum transport simulation framework **DeePTB-NEGF** with first-principles accuracy.

By using DeePTB-SK or DeePTB-E3—both available within the DeePTB package—DeePTB-NEGF can compute quantum transport properties in open-boundary systems with either environment-corrected **Slater-Koster TB Hamiltonian** or **linear combination of atomic orbitals (LCAO) Kohn-Sham Hamiltonian**.
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