docker

Here's how I installed Docker --Brian.

1. Install Docker on your own computer: https://docs.docker.com/engine/installation/linux/docker-ce/ubuntu/
2. Get a repo on dockerhub. I called it bbusemeyer/pyscf

3. Issue these commands (with sudo priviliges).

  docker build --no-cache -t bbusemeyer/pyscf pyscf/
  docker login
  docker push bbusemeyer/pyscf

4. Lucas has this command but I'm not yet sure what it does. I skipped it.

  docker run -it --rm  -v directory1:directory2

5. Log into BW and start an interactive job to set up Docker there.

  qsub -I -l walltime=00:30:00 -l nodes=1:ppn=1
  module load shifter
  getDockerImage bbusemeyer/pyscf:latest


Here's an example Dockerfile for PySCF:

FROM python:3-slim
RUN apt-get -y update && apt-get install -y git cmake make build-essential g++ liblapack-dev liblapack-pic liblapack3  gfortran && pip install numpy scipy matplotlib pandas h5py
RUN git clone https://github.com/bbusemeyer/pyscf.git && cd pyscf &&  git checkout dev &&  cd pyscf/lib && mkdir build && cd build &&  cmake .. && make
CMD bash