Update installation instructions with uv#14
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Pull request overview
This PR updates DPNEGF’s installation documentation to prefer the uv package manager and to position DPNEGF as something installed into (and run from) a DeePTB-managed virtual environment. It also removes the dptb runtime dependency from pyproject.toml.
Changes:
- Rewrite
README.mdinstallation steps to useuv, including OS-specific UV install commands and a DeePTB-first workflow. - Remove the
dptbdependency frompyproject.toml.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 4 comments.
| File | Description |
|---|---|
| README.md | Replaces pip-based install instructions with a uv + DeePTB environment workflow and updated run instructions. |
| pyproject.toml | Removes the declared dptb dependency from Poetry dependencies. |
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| [tool.poetry.dependencies] | ||
| dptb = ">=2.1.0" | ||
| python = ">=3.9, <=3.12.9" | ||
| pytest = ">=7.2.0" | ||
| pytest-order = "1.2.0" |
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| - **Step 3: Add DPNEGF to the DeePTB environment** | ||
| ```bash | ||
| # Still inside the DeePTB directory | ||
| uv add /path/to/dpnegf | ||
| ``` | ||
| Replace `/path/to/dpnegf` with the actual path to your cloned DPNEGF repository. |
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| source .venv/bin/activate # On Unix/macOS | ||
| .venv\Scripts\activate # On Windows |
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| - **Step 3: Add DPNEGF to the DeePTB environment** | ||
| ```bash | ||
| # Still inside the DeePTB directory | ||
| uv add /path/to/dpnegf | ||
| ``` | ||
| Replace `/path/to/dpnegf` with the actual path to your cloned DPNEGF repository. |
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This pull request updates the installation instructions for DPNEGF to use the UV package manager and clarifies the dependency requirements. It also removes the
dptbdependency from thepyproject.tomlfile, ensuring that DeePTB is installed and managed within its own environment.Installation and Dependency Management:
README.mdto provide step-by-step instructions for installing DPNEGF inside the DeePTB environment using the UV package manager, including details for different operating systems and explicit Python version requirements.dptbdependency from thepyproject.tomlfile for uv installation requirements.