Fix install.

Author: shyuep

docker/Dockerfile.matgl

@@ -3,5 +3,4 @@ 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 --upgrade torchdata
 RUN uv pip install --system matgl==1.2.6

docker/Dockerfile.matgl.cuda

@@ -6,4 +6,4 @@ RUN uv pip install torch==2.2.0 --index-url https://download.pytorch.org/whl/cu1
 RUN uv pip install torchdata==0.7.1 --system
 RUN uv pip install dgl -f https://data.dgl.ai/wheels/cu121/repo.html --system
 RUN uv pip install dglgo -f https://data.dgl.ai/wheels-test/repo.html --system
-RUN uv pip install matgl>=1.2.6 --system
+RUN uv pip install matgl==1.2.6 --system

docker/Dockerfile.matml

@@ -4,5 +4,4 @@ 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 --upgrade torchdata
 RUN uv pip install matgl==1.2.6 matcalc==0.3.3 matpes --system