Add Quantum ESPRESSO and SCARF

This page adds the QE calculation plugin, pseudopotential manager, SCARF computer, and a remote pw.x executable to the AiiDA environment.

Install the plugins

Activate the environment created on the previous page, then run:

uv pip install aiida-quantumespresso aiida-pseudo
verdi plugin list aiida.calculations

The plugin list should contain entries beginning with quantumespresso.

Install the pseudopotentials

The current PseudoDojo campaign uses the PBEsol, scalar-relativistic, standard protocol:

aiida-pseudo install pseudo-dojo \
  -v 0.4 -x PBEsol -r SR -p standard -f upf -s high
verdi -p goldilocks group list -a

Expected family:

PseudoDojo/0.4/PBEsol/SR/standard/upf

Register SCARF

First make sure your normal SSH configuration works:

ssh scarf

Create scarf.yaml, replacing the angle-bracketed values:

label: scarf
description: STFC SCARF
hostname: <SSH host or alias>
transport: core.ssh_async
scheduler: core.slurm
shebang: '#!/bin/bash'
work_dir: /work4/<project>/<username>/aiida
mpirun_command: srun -u -n {tot_num_mpiprocs}
mpiprocs_per_machine: 32
use_double_quotes: false
prepend_text: ''
append_text: ''

Register and test it:

verdi -p goldilocks computer setup -n --config scarf.yaml
verdi -p goldilocks computer configure core.ssh_async scarf
verdi -p goldilocks computer test scarf

Register pw.x

Create qe-pw.yaml. Use the executable path and module name supplied by the current SCARF software stack:

label: qe-pw
description: Quantum ESPRESSO pw.x
default_calc_job_plugin: quantumespresso.pw
computer: scarf
filepath_executable: <absolute path to pw.x>
use_double_quotes: true
prepend_text: |+
  module load <Quantum ESPRESSO module>
append_text: ''

verdi -p goldilocks code create core.code.installed -n --config qe-pw.yaml
verdi -p goldilocks code show qe-pw@scarf

Final checks

verdi -p goldilocks status
verdi -p goldilocks computer test scarf
verdi -p goldilocks code list
verdi -p goldilocks group list -a

See the official plugin installation guide for current compatibility information.

Continue with the QE SCF k-point campaign.