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Fixes to make configs compatible with latest aiida-core and CSCS #88

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Merged
GeigerJ2 merged 1 commit into from
Jun 25, 2025
Merged

Fixes to make configs compatible with latest aiida-core and CSCS #88

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8 changes: 3 additions & 5 deletions daint.cscs.ch/hybrid-s1141/computer-setup.yaml
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---
label: daint-hybrid-s1141
hostname: daint.cscs.ch
hostname: daint.alps.cscs.ch
description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. Project s1141
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
shebang: '#!/bin/bash -l'
mpiprocs_per_machine: 12
num_cores_per_mpiproc: 1
queue_name: normal
work_dir: /scratch/snx3000/{username}/aiida/
mpirun_command: srun -n {tot_num_mpiprocs}
prepend_text: |
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8 changes: 3 additions & 5 deletions daint.cscs.ch/hybrid/computer-setup.yaml
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---
label: daint-hybrid
hostname: daint.cscs.ch
hostname: daint.alps.cscs.ch
description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the hybrid partition. HyperThreading is off
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
shebang: '#!/bin/bash -l'
mpiprocs_per_machine: 12
num_cores_per_mpiproc: 1
queue_name: normal
work_dir: /scratch/snx3000/{username}/aiida/
mpirun_command: srun -n {tot_num_mpiprocs}
prepend_text: |
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6 changes: 3 additions & 3 deletions daint.cscs.ch/multicore-em01/computer-setup.yaml
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---
label: daint-mc-em01
hostname: daint.cscs.ch
hostname: daint.alps.cscs.ch
description: Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition, em01 account.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/snx3000/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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6 changes: 3 additions & 3 deletions daint.cscs.ch/multicore/computer-setup.yaml
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---
label: daint-mc
hostname: daint.cscs.ch
hostname: daint.alps.cscs.ch
description: Piz Daint supercomputer at CSCS Lugano, Switzerland, multicore partition.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/snx3000/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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6 changes: 3 additions & 3 deletions eiger.cscs.ch/multicore-mr0-debug/computer-setup.yaml
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---
label: eiger-mc-mr0-debug
hostname: eiger.cscs.ch
hostname: eiger.alps.cscs.ch
description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/e1000/{username}/aiida/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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6 changes: 3 additions & 3 deletions eiger.cscs.ch/multicore-mr0/computer-setup.yaml
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---
label: eiger-mc-mr0
hostname: eiger.cscs.ch
hostname: eiger.alps.cscs.ch
description: Eiger is the production partition on Alps, the HPE Cray EX Supercomputer.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/e1000/{username}/aiida/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions fidis.epfl.ch/fidis-serial/computer-setup.yaml
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label: fidis-serial
hostname: fidis.epfl.ch
description: Fidis EPFL computer using serial partition
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions fidis.epfl.ch/fidis/computer-setup.yaml
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label: fidis
hostname: fidis.epfl.ch
description: fidis EPFL computer
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /scratch/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions imxgesrv1.epfl.ch/imxgesrv1/computer-setup.yaml
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label: imxgesrv1
hostname: imxgesrv1.epfl.ch
description: imxgesrv EPFL computer
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /exports/commonscratch/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions lsmosrv6/ch315/computer-setup.yaml
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label: ch315
hostname: lsmosrv6.epfl.ch
description: Local server ch315 at LSMO
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /home/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions merlin.psi.ch/cpu/computer-setup.yaml
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label: merlin6
hostname: merlin-l-01.psi.ch
description: Merlin6 HPC at PSI
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /shared-scratch/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions merlin.psi.ch/gpu/computer-setup.yaml
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label: merlin6
hostname: merlin-l-01.psi.ch
description: Merlin6 HPC at PSI
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
work_dir: /shared-scratch/{username}/aiida_run/
shebang: '#!/bin/bash'
mpirun_command: srun -n {tot_num_mpiprocs}
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4 changes: 2 additions & 2 deletions paratera/tianhe-2/computer-setup.yaml
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label: paratera-th2
description: TianHe-2 supercomputer provided by paratera
hostname: 119.90.38.52
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
shebang: '#!/usr/bin/env bash'
work_dir: /PARA/{username}/aiida
mpirun_command: srun -n {tot_num_mpiprocs}
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5 changes: 2 additions & 3 deletions tigu.empa.ch/tigu-mpirun/computer-setup.yaml
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label: tigu-mpirun
hostname: 10.128.1.11
description: Tigu computer at Empa.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
shebang: '#!/bin/bash -l'
mpiprocs_per_machine: 4
queue_name: normal
work_dir: /scratch/{username}/aiida/
mpirun_command: mpirun -np {tot_num_mpiprocs}
prepend_text: |
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5 changes: 2 additions & 3 deletions tigu.empa.ch/tigu/computer-setup.yaml
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label: tigu
hostname: 10.128.1.11
description: Tigu computer at Empa.
transport: ssh
scheduler: slurm
transport: core.ssh
scheduler: core.slurm
shebang: '#!/bin/bash -l'
mpiprocs_per_machine: 4
queue_name: normal
work_dir: /scratch/{username}/aiida/
mpirun_command: srun
prepend_text: |
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