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Fix Linux PyPI installation dependencies #252

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Merged
Daniel Zügner (danielzuegner) merged 1 commit into from
Aug 27, 2026
Merged

Fix Linux PyPI installation dependencies #252

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5 changes: 5 additions & 0 deletions README.md
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Original file line number Diff line number Diff line change
Expand Up @@ -40,6 +40,11 @@ source .venv/bin/activate
uv pip install -e .
```

Alternatively, install the released package from PyPI with the matching pre-built PyTorch Geometric CUDA wheels:
```bash
uv pip install mattergen --find-links https://data.pyg.org/whl/torch-2.2.0+cu121.html
```

Note that our datasets and model checkpoints are provided inside this repo via [Git Large File Storage (LFS)](https://git-lfs.com/).
To find out whether LFS is installed on your machine, run
```bash
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16 changes: 8 additions & 8 deletions pyproject.toml
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Expand Up @@ -68,9 +68,9 @@ dependencies = [
"setuptools<81",
"SMACT",
"sympy>=1.11.1",
"torch==2.2.1+cu118; sys_platform == 'linux'",
"torchvision==0.17.1+cu118; sys_platform == 'linux'",
"torchaudio==2.2.1+cu118; sys_platform == 'linux'",
"torch==2.2.1; sys_platform == 'linux'",
"torchvision==0.17.1; sys_platform == 'linux'",
"torchaudio==2.2.1; sys_platform == 'linux'",
"torch==2.4.1; sys_platform == 'darwin'",
"torchvision==0.19.1; sys_platform == 'darwin'",
"torchaudio==2.4.1; sys_platform == 'darwin'",
Expand Down Expand Up @@ -101,27 +101,27 @@ torch = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
torchvision = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
torchaudio = { index = "pytorch_linux", marker = "sys_platform == 'linux'" }
pyg-lib = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/pyg_lib-0.4.0%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu121/pyg_lib-0.4.0%2Bpt22cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/pyg_lib-0.4.0%2Bpt24-cp310-cp310-macosx_14_0_universal2.whl", marker = "sys_platform == 'darwin'" }
]
torch_cluster = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_cluster-1.6.3%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu121/torch_cluster-1.6.3%2Bpt22cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_cluster-1.6.3-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin'" }
]

torch_scatter = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_scatter-2.1.2%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu121/torch_scatter-2.1.2%2Bpt22cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_scatter-2.1.2-cp310-cp310-macosx_10_9_universal2.whl", marker = "sys_platform == 'darwin'" }
]

torch_sparse = [
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu118/torch_sparse-0.6.18%2Bpt22cu118-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.2.0%2Bcu121/torch_sparse-0.6.18%2Bpt22cu121-cp310-cp310-linux_x86_64.whl", marker = "sys_platform == 'linux'" },
{ url = "https://data.pyg.org/whl/torch-2.4.0%2Bcpu/torch_sparse-0.6.18-cp310-cp310-macosx_11_0_universal2.whl", marker = "sys_platform == 'darwin'" }
]

[[tool.uv.index]]
name = "pytorch_linux"
url = "https://download.pytorch.org/whl/cu118"
url = "https://download.pytorch.org/whl/cu121"
explicit = true


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