diff --git a/README.md b/README.md index 24c4c2c..c8e5040 100644 --- a/README.md +++ b/README.md @@ -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) + +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${cu_version}.yml +conda activate skala +pip install --nodeps "gpu4pyscf-cuda${cu_version}x>=1.0,<2" "gpu4pyscf-libxc-cuda${cu_version}x>=0.4,<1" microsoft-skala +``` + +### pip (bring your own CUDA runtime): +CUDA 12.6, 12.8, or 13.0: pick the one your driver supports (check `nvidia-smi`). ```bash cu_version=128 #or 126 or 130 depending on your CUDA version -pip install torch cupy --extra-index-url "https://download.pytorch.org/whl/cu${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}" 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 ``` diff --git a/docs/installation.rst b/docs/installation.rst index 7c1e6bf..5418e8c 100644 --- a/docs/installation.rst +++ b/docs/installation.rst @@ -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 .. 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 diff --git a/environment-gpu.yml b/environment-gpu_cu12.yml similarity index 100% rename from environment-gpu.yml rename to environment-gpu_cu12.yml diff --git a/environment-gpu_cu13.yml b/environment-gpu_cu13.yml new file mode 100644 index 0000000..4e5c93f --- /dev/null +++ b/environment-gpu_cu13.yml @@ -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