Update readme for use with GPU

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
 ```

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

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