Init

Dockerfile_bare

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+FROM ubuntu:22.04
+
+# Platform.
+ARG PLATFORM="Linux-x86_64"
+# ARG PLATFORM="MacOSX-arm64"
+# ARG PLATFORM="Linux-ppc64le"
+
+# Shell. 
+ENV SHELL=/bin/bash
+ENV BASH_ENV=~/.bashrc
+SHELL ["/bin/bash", "-c"]
+
+# Working directory.
+RUN mkdir -p /app
+WORKDIR /app
+
+# Install basics. 
+RUN apt update && apt install -y wget build-essential git
+
+# For slient installation.  
+RUN wget -O miniconda.sh https://repo.anaconda.com/miniconda/Miniconda3-latest-${PLATFORM}.sh \
+&& chmod u+x ./miniconda.sh \
+&& ./miniconda.sh -b -p $HOME/miniconda \
+&& rm -rf ./miniconda.sh \
+&& echo "$HOME/miniconda/bin/conda init" > ~/.bashrc
+
+# Configure conda-forge and mamba.
+RUN source ~/.bashrc \ 
+&& conda config --add channels conda-forge && conda config --set channel_priority strict \
+&& conda install -y mamba 
+
+CMD ["/bin/bash"]

Dockerfile_cuda

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+FROM krishnaa42342/mamba:bare 
+
+
+# Platform.
+ARG PLATFORM="Linux-x86_64"
+# ARG PLATFORM="MacOSX-arm64"
+# ARG PLATFORM="Linux-ppc64le"
+
+# Shell. 
+ENV SHELL=/bin/bash
+ENV BASH_ENV=~/.bashrc
+SHELL ["/bin/bash", "-c"]
+
+# Working directory.
+RUN mkdir -p /app
+WORKDIR /app
+
+# Install packages. 
+
+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 \
+&& pip3 install -q pyvista 
+
+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 \
+&& 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
+
+CMD ["/bin/bash"]

Dockerfile_mpich

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+FROM krishnaa42342/mamba:bare 
+
+
+# Platform.
+ARG PLATFORM="Linux-x86_64"
+# ARG PLATFORM="MacOSX-arm64"
+# ARG PLATFORM="Linux-ppc64le"
+
+# Shell. 
+ENV SHELL=/bin/bash
+ENV BASH_ENV=~/.bashrc
+SHELL ["/bin/bash", "-c"]
+
+# Working directory.
+RUN mkdir -p /app
+WORKDIR /app
+
+# Install packages. 
+
+RUN source ~/.bashrc \
+&& mamba install -y numpy
+
+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 \
+&& pip3 install -q pyvista 
+
+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 cpuonly -c pytorch
+
+RUN source ~/.bashrc \
+&& pip3 install -q torch_geometric
+
+RUN source ~/.bashrc \
+&& pip3 install -q e3nn 
+
+RUN source ~/.bashrc \
+&& mamba install -y pymatgen
+
+RUN source ~/.bashrc \
+&& pip3 install -q mp_api
+
+CMD ["/bin/bash"]

build_bare.sh

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+#!/bin/bash
+
+docker buildx build --file=Dockerfile_bare --tag=krishnaa42342/mamba:bare --no-cache ./

build_cuda.sh

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+#!/bin/bash
+
+docker buildx build --file=Dockerfile_cuda --tag=krishnaa42342/mamba:cuda --no-cache ./

build_mpich.sh

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+#!/bin/bash
+
+docker buildx build --file=Dockerfile_mpich --tag=krishnaa42342/mamba:mpich --no-cache ./