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Dockerfile_cuda
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FROM krishnaa42342/mamba:bare
# Platform.
ARG PLATFORM="Linux-x86_64"
# ARG PLATFORM="MacOSX-arm64"
# ARG PLATFORM="Linux-ppc64le"
# Cuda version used is 12.1.
# Shell.
ENV SHELL=/bin/bash
ENV BASH_ENV=~/.bashrc
SHELL ["/bin/bash", "-c"]
# Working directory.
RUN mkdir -p /app
WORKDIR /app
# Install packages.
# packages: numpy, cupy, mpich, mpi4py, pandas, scipy, sympy, scikit-learn, h5py, petsc, petsc4py, slepc, slepc4py
# matplotlib, seaborn, qt, pyvista, pyvistaqt, fenics-dolfinx, jupyterlab, ase, gpaw, pytorch, pytorch_geometric, e3nn, pymatgen, mp_api.
RUN source ~/.bashrc \
&& mamba install -y numpy
RUN source ~/.bashrc \
&& mamba install -y cupy
RUN source ~/.bashrc \
&& mamba install -y mpich
RUN source ~/.bashrc \
&& mamba install -y mpi4py
RUN source ~/.bashrc \
&& mamba install -y pandas
RUN source ~/.bashrc \
&& mamba install -y scipy
RUN source ~/.bashrc \
&& mamba install -y sympy
RUN source ~/.bashrc \
&& mamba install -y scikit-learn
RUN source ~/.bashrc \
&& mamba install -y h5py
RUN source ~/.bashrc \
&& mamba install -y petsc petsc4py slepc slepc4py
RUN source ~/.bashrc \
&& mamba install -y matplotlib
RUN source ~/.bashrc \
&& mamba install -y seaborn
RUN source ~/.bashrc \
&& mamba install -y qt
RUN source ~/.bashrc \
&& pip3 install -q pyvista
RUN source ~/.bashrc \
&& pip3 install -q pyvistaqt
RUN source ~/.bashrc \
&& mamba install -y fenics-dolfinx
RUN source ~/.bashrc \
&& mamba install -y jupyterlab
RUN source ~/.bashrc \
&& mamba install -y ase
RUN source ~/.bashrc \
&& mamba install -y gpaw
RUN source ~/.bashrc \
&& mamba install -y pytorch torchvision torchaudio pytorch-cuda=12.1 -c pytorch -c nvidia
RUN source ~/.bashrc \
&& mamba install -y tensorboard
RUN source ~/.bashrc \
&& pip3 install -q keras
RUN source ~/.bashrc \
&& pip3 install -q torch_geometric pyg_lib torch_scatter torch_sparse torch_cluster torch_spline_conv \
-f https://data.pyg.org/whl/torch-2.3.0+cu121.html
RUN source ~/.bashrc \
&& pip3 install -q e3nn
RUN source ~/.bashrc \
&& mamba install -y pymatgen
RUN source ~/.bashrc \
&& pip3 install -q mp_api
RUN source ~/.bashrc \
&& pip3 install -q astropy
RUN apt-get update \
&& apt-get install -y libgl1-mesa-glx
# Package development.
RUN source ~/.bashrc \
&& pip3 install -q twine
# Finally set the working directory to home directory.
WORKDIR /app
CMD ["/bin/bash"]