diff --git a/container/Dockerfile_python3.9_cuda b/container/Dockerfile_python3.9_cuda
deleted file mode 100644
index 9767ea7..0000000
--- a/container/Dockerfile_python3.9_cuda
+++ /dev/null
@@ -1,72 +0,0 @@
-# bring in the micromamba image so we can copy files from it
-FROM mambaorg/micromamba:1.4.2 as micromamba
-
-# This is the image we are going add micromaba to:
-FROM svandenhaute/cp2k:2023.1
-#FROM nvidia/cuda:11.8.0-runtime-ubuntu22.04
-
-USER root
-
-# if your image defaults to a non-root user, then you may want to make the
-# next 3 ARG commands match the values in your image. You can get the values
-# by running: docker run --rm -it my/image id -a
-ARG MAMBA_USER=mamba
-ARG MAMBA_USER_ID=1000
-ARG MAMBA_USER_GID=1000
-ENV MAMBA_USER=$MAMBA_USER
-ENV MAMBA_ROOT_PREFIX="/opt/conda"
-ENV MAMBA_EXE="/bin/micromamba"
-
-COPY --from=micromamba "$MAMBA_EXE" "$MAMBA_EXE"
-COPY --from=micromamba /usr/local/bin/_activate_current_env.sh /usr/local/bin/_activate_current_env.sh
-COPY --from=micromamba /usr/local/bin/_dockerfile_shell.sh /usr/local/bin/_dockerfile_shell.sh
-COPY --from=micromamba /usr/local/bin/_entrypoint.sh /usr/local/bin/_entrypoint.sh
-COPY --from=micromamba /usr/local/bin/_activate_current_env.sh /usr/local/bin/_activate_current_env.sh
-COPY --from=micromamba /usr/local/bin/_dockerfile_initialize_user_accounts.sh /usr/local/bin/_dockerfile_initialize_user_accounts.sh
-COPY --from=micromamba /usr/local/bin/_dockerfile_setup_root_prefix.sh /usr/local/bin/_dockerfile_setup_root_prefix.sh
-
-RUN /usr/local/bin/_dockerfile_initialize_user_accounts.sh && \
-    /usr/local/bin/_dockerfile_setup_root_prefix.sh
-
-# modify entrypoint to also activate cp2k 
-RUN head -n -1 /usr/local/bin/_entrypoint.sh > /usr/local/bin/entry.sh
-RUN echo "source /opt/cp2k-toolchain/install/setup\n" >> /usr/local/bin/entry.sh
-RUN echo "export PATH=\"/opt/cp2k/exe/local:\${PATH}\"\n" >> /usr/local/bin/entry.sh
-RUN echo "export PATH=\"/opt/cp2k-toolchain/install/mpich-4.0.3/bin:\${PATH}\"\n" >> /usr/local/bin/entry.sh
-RUN echo "exec \"\$@\"" >> /usr/local/bin/entry.sh
-RUN chmod +x /usr/local/bin/entry.sh
-
-USER $MAMBA_USER
-
-SHELL ["/usr/local/bin/_dockerfile_shell.sh"]
-
-RUN micromamba install --yes --name base --channel conda-forge \
-      jq && \
-    micromamba clean --all --yes
-
-RUN CONDA_OVERRIDE_CUDA="11.8" micromamba install -n base --yes -c conda-forge \
-    python=3.9 pip ndcctools \
-    openmm-plumed openmm-torch pytorch=1.13.1=cuda* \
-    py-plumed && \
-    micromamba clean -af --yes
-ARG MAMBA_DOCKERFILE_ACTIVATE=1  # (otherwise python will not be found)
-
-RUN pip install cython==0.29.36 matscipy prettytable && \
-    pip install git+https://github.com/molmod/molmod && \
-    pip install git+https://github.com/molmod/yaff && \
-    pip install e3nn==0.4.4
-RUN pip install numpy ase tqdm pyyaml 'torch-runstats>=0.2.0' 'torch-ema>=0.3.0' mdtraj tables
-RUN pip install git+https://github.com/acesuit/MACE.git@55f7411 && \
-    pip install git+https://github.com/mir-group/nequip.git@develop --no-deps && \
-    pip install git+https://github.com/mir-group/allegro --no-deps && \
-    pip install git+https://github.com/svandenhaute/openmm-ml.git@triclinic
-RUN pip install pyscf
-
-ARG GIT_COMMIT_SHA
-RUN pip install 'psiflow[parsl] @ git+https://github.com/molmod/psiflow.git@v3.0.3'
-RUN pip cache purge
-
-ENV OMPI_MCA_plm_rsh_agent=
-ENV OMP_PROC_BIND=TRUE
-
-ENTRYPOINT ["/usr/local/bin/entry.sh"]