takapico/quantum_espresso_ase repository overview

docker pull takapico/quantum_espresso_ase

docker run -it takapico/quantum_espresso_ase /bin/bash

# you have to export two environment variables
export ESPRESSO_PSEUDO="/q-e/pseudo/"
export ASE_ESPRESSO_COMMAND="/q-e/bin/pw.x -in PREFIX.pwi > PREFIX.pwo"