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Update readme for use with GPU #18

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55d1074
Update GPU instructions
DerkKooi Jan 15, 2026
3d4a904
modify installation instructions
DerkKooi Jan 15, 2026
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18 changes: 16 additions & 2 deletions README.md
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Expand Up @@ -47,10 +47,24 @@ Go to [microsoft.github.io/skala](https://microsoft.github.io/skala) for a more

## Getting started (GPU support)

Install using Pip:


### Conda(includes CUDA toolkit, Torch, CuPy)
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Missing space after "Conda". Should be "Conda (includes CUDA toolkit, Torch, CuPy)" to properly format the section heading.

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### Conda(includes CUDA toolkit, Torch, CuPy)
### Conda (includes CUDA toolkit, Torch, CuPy)

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CUDA 12 vs 13: pick the one your driver supports (check `nvidia-smi`).

```bash
cu_version=12 #or 13 depending on your CUDA version
conda create -n skala -f environment-gpu_cu${cu_version}.yml
conda activate skala
Comment on lines +58 to +59
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Incorrect conda command syntax. When creating an environment from a YAML file, the standard command is "conda env create -f " not "conda create -n -f ". The environment name is already specified in the YAML file (as "skala-gpu"), so the -n flag is unnecessary. The correct command should be: conda env create -f environment-gpu_cu${cu_version}.yml

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conda create -n skala -f environment-gpu_cu${cu_version}.yml
conda activate skala
conda env create -f environment-gpu_cu${cu_version}.yml
conda activate skala-gpu

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pip install --nodeps "gpu4pyscf-cuda${cu_version}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version}x>=0.4,<1" microsoft-skala
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The flag should be "--no-deps" (with a hyphen) instead of "--nodeps" (without a hyphen). Pip uses "--no-deps" as the correct flag name to skip dependency installation.

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pip install --nodeps "gpu4pyscf-cuda${cu_version}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version}x>=0.4,<1" microsoft-skala
pip install --no-deps "gpu4pyscf-cuda${cu_version}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version}x>=0.4,<1" microsoft-skala

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```

### pip (bring your own CUDA runtime):
CUDA 12.6, 12.8, or 13.0: pick the one your driver supports (check `nvidia-smi`).
```bash
cu_version=128 #or 126 or 130 depending on your CUDA version
pip install torch cupy --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"
pip install torch cu${cu_version:0:2}x>=1.0,<2" --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"
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Syntax error: mismatched quotes. The command has an opening double quote before "gpu4pyscf-cuda" but no closing quote. Additionally, there's text "cu${cu_version:0:2}x>=1.0,<2"" that appears to be malformed - likely missing a space or operator between "torch" and "cu${cu_version:0:2}x". The command should likely be: pip install torch cupy --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"

Suggested change
pip install torch cu${cu_version:0:2}x>=1.0,<2" --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"
pip install torch "cupy-cuda${cu_version:0:2}x>=1.0,<2" --extra-index-url "https://download.pytorch.org/whl/cu${cu_version}"

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pip install --no-deps "gpu4pyscf-cuda${cu_version:0:2}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version:0:2}x>=0.4,<1"
pip install microsoft-skala
```
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9 changes: 8 additions & 1 deletion docs/installation.rst
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Expand Up @@ -37,12 +37,19 @@ If you prefer to install Skala from the source code, you can clone the repositor
mamba activate skala
pip install -e .

where `environment-cpu.yml` can be replaced for `environment-gpu.yml` for gpu support (CUDA 12) with gpu4pyscf, in which case gpu4pyscf needs to be separately installed *after creating the environment* via
where `environment-cpu.yml` can be replaced for `environment-gpu_cu12.yml` (CUDA 12) or `environment-gpu_cu13.yml` (CUDA 13) for gpu support with gpu4pyscf, in which case gpu4pyscf needs to be separately installed *after creating the environment* via
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Grammar issue: "can be replaced for" should be "can be replaced with" for correct English usage.

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where `environment-cpu.yml` can be replaced for `environment-gpu_cu12.yml` (CUDA 12) or `environment-gpu_cu13.yml` (CUDA 13) for gpu support with gpu4pyscf, in which case gpu4pyscf needs to be separately installed *after creating the environment* via
where `environment-cpu.yml` can be replaced with `environment-gpu_cu12.yml` (CUDA 12) or `environment-gpu_cu13.yml` (CUDA 13) for gpu support with gpu4pyscf, in which case gpu4pyscf needs to be separately installed *after creating the environment* via

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.. code-block:: bash

pip install --no-deps 'gpu4pyscf-cuda12x>=1.0,<2' 'gpu4pyscf-libxc-cuda12x>=0.4,<1'


or (for CUDA 13)

.. code-block:: bash

pip install --no-deps 'gpu4pyscf-cuda13x>=1.0,<2' 'gpu4pyscf-libxc-cuda13x>=0.4,<1'

To install the development dependencies, you can run:

.. code-block:: bash
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0 environment-gpu.yml → environment-gpu_cu12.yml
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25 changes: 25 additions & 0 deletions environment-gpu_cu13.yml
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@@ -0,0 +1,25 @@
name: skala-gpu
channels:
- conda-forge
dependencies:
- ase
- azure-core
- azure-identity
- dftd3-python
- e3nn
- numpy
- opt_einsum_fx
- pyscf
- python
- pytorch-gpu
- qcelemental
- cuda-toolkit
- cupy
- cutensor
- cuda-version ==13.*
# Testing and development
- pre-commit
- pytest
- pytest-cov
- pip:
- huggingface_hub
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Missing trailing newline at the end of the file. The environment-gpu_cu12.yml file has a blank line at the end (line 26), but this file ends without one. Files should consistently end with a newline for better version control compatibility.

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