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10 changes: 10 additions & 0 deletions thor.psi.ch/codes/qe-7.3-gf-pw@thor.yml
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---
append_text: ''
computer: thor
default_calc_job_plugin: quantumespresso.pw
description: QE 7.3 on Thor compiled with gfortran
filepath_executable: /mnt/home/software/qe/7.3-gf/bin/pw.x
label: qe-7.3-gf-pw
prepend_text: source /mnt/home/software/qe/7.3-gf/source.sh
use_double_quotes: 'False'
with_mpi: 'True'
9 changes: 9 additions & 0 deletions thor.psi.ch/codes/qe-7.3-if-pw@thor.yml
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---
append_text: ''
computer: thor
default_calc_job_plugin: quantumespresso.pw
description: QE 7.3 on Thor compiled with ifortran
filepath_executable: /mnt/home/software/qe/7.3-if/bin/pw.x
label: qe-7.3-if-pw
prepend_text: source /mnt/home/software/qe/7.3-if/source.sh
use_double_quotes: 'False'
10 changes: 10 additions & 0 deletions thor.psi.ch/codes/qe-7.3-ioapi-pw@thor.yml
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---
append_text: ''
computer: thor
default_calc_job_plugin: quantumespresso.pw
description: QE 7.3 on Thor compiled with the Intel OneAPI compiler suite
filepath_executable: /mnt/home/software/qe/7.3-ioapi/bin/pw.x
label: qe-7.3-ioapi-pw
prepend_text: source /mnt/home/software/qe/7.3-ioapi/source.sh
use_double_quotes: 'False'
with_mpi: 'True'
2 changes: 2 additions & 0 deletions thor.psi.ch/default/thor-configure.yml
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---
safe_interval: 5.0
14 changes: 14 additions & 0 deletions thor.psi.ch/default/thor-setup.yml
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---
append_text: ''
default_memory_per_machine: 501760655
description: Thor compute nodes @ PSI
hostname: lms-login.psi.ch
label: thor
mpiprocs_per_machine: 48
mpirun_command: mpirun -np {tot_num_mpiprocs}
prepend_text: ''
scheduler: core.slurm
shebang: '#!/bin/bash'
transport: core.ssh
use_double_quotes: false
work_dir: /scratch/{username}/aiida/
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