Fix uv pixi installs

.github/workflows/test.yml

@@ -24,8 +24,11 @@ jobs:
 
             - name: Install dependencies
               run: |
-                  uv sync --group dev --extra cpu
+                  uv venv --python 3.10
+                  source .venv/bin/activate
+                  uv pip install -e ".[cpu]" --group dev
 
             - name: Run tests
               run: |
-                  uv run pytest --device=cpu
+                  source .venv/bin/activate
+                  pytest --device=cpu

README.md

@@ -24,9 +24,15 @@ pip install .
 ```
 To create a virtual environment with `uv` for use on a GPU or CPU respectively:
 ```
+uv venv --python 3.10
+source .venv/bin/activate
+
 # for running on a GPU
 uv pip install -e ".[gpu]"
 
+# for running on a GPU with cuda 12.4
+uv pip install -e ".[gpu-cu124]"
+
 # for running on a CPU
 uv pip install -e ".[cpu]"
 ```
@@ -36,8 +42,12 @@ git clone https://github.com/Kuhlman-Lab/HBDesigner.git
 cd HBDesigner/
 pixi install
 
-# to install with pixi to run on a CPU instead use
+# if installing with pixi on a GPU with CUDA 12.4 and include -e gpu-cu124 in pixi run command
+pixi install -e gpu-cu124
+
+# to install with pixi to run on a CPU instead use and include -e cpu in pixi run command
 pixi install -e cpu
+
 ```
 
 The `Pixi` installation is much faster than `mamba`, but requires slightly more awkward syntax when running `HBDesigner`. See `examples/monomer/run_with_pixi` for an example.

examples/README.md

@@ -75,6 +75,9 @@ These are the minimal input params that you should consider setting for any desi
 
 # Number of top (best scoring, see below section for details) designs to save. Good values are 5-25, depending on your use case.
 --top_k 5
+
+# If running on a CPU include
+--cpu
 ```
 
 ## Usage Advice