Preeliminar env setup

configs/train.yaml

@@ -4,7 +4,7 @@
 # order of defaults determines the order in which configs override each other
 defaults:
   - _self_
-  - dataset: ZINC # us_country_demos
+  - dataset: MUTAG # us_country_demos
   - model: cell/can #hypergraph/unignn2 #allsettransformer
   - evaluator: default
   - callbacks: default

env.sh

@@ -3,17 +3,18 @@
 pip install --upgrade pip
 pip install -e '.[all]'
 
-pip install git+https://github.com/pyt-team/TopoNetX.git
-pip install git+https://github.com/pyt-team/TopoModelX.git
-pip install git+https://github.com/pyt-team/TopoEmbedX.git
-
-CUDA="cu121" # if available, select the CUDA version suitable for your system
-             # e.g. cpu, cu102, cu111, cu113, cu115
-pip install fsspec==2024.5.0
-pip install torch==2.0.1 --extra-index-url https://download.pytorch.org/whl/${CUDA}
-pip install torch-scatter torch-sparse -f https://data.pyg.org/whl/torch-2.0.1+${CUDA}.html
-pip install torch-cluster -f https://data.pyg.org/whl/torch-2.0.0+${CUDA}.html
+pip install --no-dependencies git+https://github.com/pyt-team/TopoNetX.git
+pip install --no-dependencies git+https://github.com/pyt-team/TopoModelX.git
+pip install --no-dependencies git+https://github.com/pyt-team/TopoEmbedX.git
 
+# Note that not all combinations of torch and CUDA are available
+# See https://github.com/pyg-team/pyg-lib to check the configuration that works for you
+TORCH="2.3.0"   # available options: 1.12.0, 1.13.0, 2.0.0, 2.1.0, 2.2.0, or 2.3.0
+CUDA="cu121"    # if available, select the CUDA version suitable for your system
+                # available options: cpu, cu102, cu113, cu116, cu117, cu118, or cu121
+pip install torch==${TORCH} --extra-index-url https://download.pytorch.org/whl/${CUDA}
+pip install lightning torch_geometric==2.4.0
+pip install pyg-lib torch-scatter torch-sparse torch-cluster -f https://data.pyg.org/whl/torch-${TORCH}+${CUDA}.html
 pytest
 
 pre-commit install

pyproject.toml

@@ -34,17 +34,15 @@ dependencies=[
     "networkx",
     "pandas",
     "gudhi",
-    "pyg-nightly",
     "decorator",
     "hypernetx < 2.0.0",
     "trimesh",
     "spharapy",
     "hydra-core==1.3.2",
     "hydra-colorlog==1.2.0",
     "hydra-optuna-sweeper==1.2.0",
-    "lightning==2.2.1",
-    "einops==0.7.0",
     "wandb==0.16.4",
+    "einops==0.7.0",
     "tabulate",
     "ipykernel",
     "notebook",