Fix docker.

Author: shyuep

docker/Dockerfile.matgl

@@ -3,5 +3,5 @@ FROM ghcr.io/astral-sh/uv:python3.12-bookworm
 ENV DGLBACKEND=pytorch
 
 RUN uv pip install --system dgl -f https://data.dgl.ai/wheels/torch-2.4/repo.html
-RUN uv pip install --system "torchdata<=0.8.0" "torch<=2.4.0"
-RUN uv pip install --system matgl>=1.2.6
+RUN uv pip install --system --upgrade torchdata
+RUN uv pip install --system matgl==1.2.6

docker/Dockerfile.matml

@@ -4,5 +4,5 @@ FROM materialsvirtuallab/lammps_gnnp:latest
 ENV DGLBACKEND=pytorch
 
 RUN uv pip install --system dgl -f https://data.dgl.ai/wheels/torch-2.4/repo.html
-RUN uv pip install --system "torchdata<=0.8.0" "torch<=2.4.0"
-RUN uv pip install matgl>=1.2.6 matcalc>=0.3.3 matpes --system
+RUN uv pip install --system --upgrade torchdata
+RUN uv pip install matgl==1.2.6 matcalc==0.3.3 matpes --system