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marvel-nccr / quantum-mobile

A Virtual Machine for computational materials science
https://quantum-mobile.readthedocs.io
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consider having code roles write a code-setup.yml #108

Open ltalirz opened 4 years ago

ltalirz commented 4 years ago

Currently, the setup of AiiDA codes is handled by the AiiDA role, using variables from the default.yml of the respective code roles. This works, but it means the information about code versions etc. is only available from ansible.

It might be advantageous to have e.g. marvel-nccr.cp2k write a cp2k.yml file in a specific folder (perhaps in ~/.aiida) that can be used both by the aiida role and by remote users (in the case of a workhorse server) to set up the AiiDA connection.

ltalirz commented 4 years ago

Note: the yml file should not contain the computer field - this can easily be added when using it via verdi code setup --config file.yml

e.g.

label: "raspa-2.0.37"
description: "RASPA2 cloned from https://github.com/iRASPA/RASPA2.git"
input_plugin: "raspa"
on_computer: true
remote_abs_path: "/usr/local/bin/simulate"
prepend_text: |
  export RASPA_DIR=/work/lsmo/aiida-lsmo-codes/data/raspa
  export DYLD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_deneb
  export LD_LIBRARY_PATH=/work/lsmo/aiida-lsmo-codes/lib/raspa_4467e14_deneb
append_text: " "