dockerfile

#   Licensed under the Apache License, Version 2.0 (the "License");
#   you may not use this file except in compliance with the License.
#   You may obtain a copy of the License at
#
#       http://www.apache.org/licenses/LICENSE-2.0
#
#   Unless required by applicable law or agreed to in writing, software
#   distributed under the License is distributed on an "AS IS" BASIS,
#   WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
#   See the License for the specific language governing permissions and
#   limitations under the License.

# Dockerfile for OpenFermion, Cirq, and select plugins.

FROM ubuntu:22.04

WORKDIR /root/workspace
COPY . /root/workspace

# Set PATH for miniforge
ENV PATH="/root/conda/bin:${PATH}"

RUN apt-get update && \
    apt-get install -y --no-install-recommends git=1:2.34.1-1ubuntu1.15 \
    wget=1.21.2-2ubuntu1.1 \
    libblas-dev=3.10.0-2ubuntu1 \
    liblapack-dev=3.10.0-2ubuntu1 \
    # in order to verify github's certificate
    ca-certificates=20240203~22.04.1 \
    build-essential=12.9ubuntu3 && \
    # delete the apt-get lists after the installation
    apt-get clean && \
    rm -rf /var/lib/apt/lists/*

# Install miniforge https://github.com/conda-forge/miniforge?tab=readme-ov-file#as-part-of-a-ci-pipeline
RUN wget -O Miniforge3.sh "https://github.com/conda-forge/miniforge/releases/download/25.3.1-0/Miniforge3-25.3.1-0-$(uname)-$(uname -m).sh" && \
    bash Miniforge3.sh -b -p "${HOME}/conda" && \
    rm Miniforge3.sh && \
    conda init bash && \
    # Create virtual env (fermion) with installing Psi4
    conda create -n fermion psi4==1.10 python=3.12 -c conda-forge -y && \
    # Install OpenFermion and plugins
    conda install -n fermion -c conda-forge openfermion==1.7.1 openfermionpsi4==0.5 openfermionpyscf==0.5 -y

# Activate venv (fermion)
RUN echo "conda activate fermion" >> ~/.bashrc