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aiida_config.md

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Aiida configuration files

  1. In order to build the DFT and MD codes, uncomment these lines in Dockerfile
# RUN make -j ${WORKER} all && make install
# RUN make -j ${WORKER} && make install
# RUN make -j ${WORKER} && make install
  1. Prepare the image
podman build -t aiida-dft .

This may take several minutes depending your computer.

  1. Prepare a permanent data storage between host and container
podman volume create aiida-home
  1. Run a container
podman run -d --name aiida -v aiida-home:/home/aiida:Z localhost/aiida-dft:latest
  1. Execute a shell inside
podman exec -it --user aiida aiida /bin/bash
  1. Check setup inside the container
% verdi status
  1. Inside the container, upgrade and install aiida-quantumespresso
% pip install aiida-quantumespresso
  1. Reset the daemon
% verdi daemon restart --reset
  1. (optional) verify the list of aiida plugins
% verdi plugin list