add merlin

merlin.psi.ch/cpu/codes/QE-7.0-exe-template.yml

@@ -0,0 +1,19 @@
+---
+label: '{{ code_binary_name }}-7.0'
+description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc
+default_calc_job_plugin: quantumespresso.{{ code_binary_name }}
+filepath_executable: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/{{ code_binary_name }}.x
+prepend_text: |
+    module use unstable;
+    module load gcc/11.2.0 openmpi/4.1.3_slurm
+    module load qe/7.0
+append_text: ''
+metadata:
+    code_binary_name:
+        key_display: Code name
+        type: list
+        options:
+            - pw
+            - ph
+            - dos
+            - projwfc

merlin.psi.ch/cpu/codes/QE-7.2-exe-template.yml

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+---
+label: '{{ code_binary_name }}-7.2'
+description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc
+default_calc_job_plugin: quantumespresso.{{ code_binary_name }}
+filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.2-CrayIntel-21.09/bin/{{ code_binary_name }}.x
+prepend_text: |
+    module load daint-mc
+    module load QuantumESPRESSO
+append_text: ''
+metadata:
+    code_binary_name:
+        key_display: Code name
+        type: list
+        options:
+            - pw
+            - ph
+            - dos
+            - projwfc

merlin.psi.ch/cpu/codes/cp2k-9.1.yml

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+---
+label: cp2k-9.1
+description: CP2K 9.1 compiled by CSCS
+default_calc_job_plugin: cp2k
+filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/CP2K/9.1-CrayGNU-21.09/bin/cp2k.psmp
+prepend_text: |
+    module load daint-mc
+    module load CP2K
+append_text: ' '

merlin.psi.ch/cpu/computer-configure.yml

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+---
+safe_interval: 60

merlin.psi.ch/cpu/computer-setup.yml

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+---
+label: "{{ label | default('merlin-cpu') }}"
+hostname: merlin-l-01.psi.ch
+description: Merlin6 HPC at PSI.
+transport: core.ssh
+scheduler: core.slurm
+work_dir: /shared-scratch/{username}/aiida_run/
+shebang: '#!/bin/bash'
+mpirun_command: srun -n {tot_num_mpiprocs}
+mpiprocs_per_machine: 44
+prepend_text: |-
+    #SBATCH --partition={{ slurm_partition | default('normal') }}
+    #SBATCH --account={{ slurm_account }}
+    #SBATCH --constraint=mc
+    #SBATCH --cpus-per-task=1
+    #SBATCH --cluster=merlin6
+    #SBATCH --account=merlin
+
+
+    export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    ulimit -s unlimited
+metadata:
+    label:
+        description: A short name to identify the computer
+        type: text
+        key_display: Computer Label
+    slurm_partition:
+        description: The slurm partition to submit jobs to
+        type: list
+        options:
+            - general
+            - debug
+        key_display: Slurm partition
+    slurm_account:
+        description: The slurm account to submit jobs to
+        type: text
+        key_display: Slurm account

merlin.psi.ch/gpu/codes/QE-7.2-exe-template.yml

@@ -0,0 +1,18 @@
+---
+label: '{{ code_binary_name }}-7.2'
+description: The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint
+default_calc_job_plugin: quantumespresso.{{ code_binary_name }}
+filepath_executable: /apps/daint/UES/jenkins/7.0.UP03/21.09/daint-gpu/software/QuantumESPRESSO/7.2-CrayNvidia-21.09/bin/{{ code_binary_name }}.x
+prepend_text: |
+    module load daint-gpu
+    module load QuantumESPRESSO
+append_text: ' '
+metadata:
+    code_binary_name:
+        type: list
+        key_display: Code name
+        options:
+            - pw
+            - ph
+            - dos
+            - projwfc

merlin.psi.ch/gpu/codes/cp2k-9.1.yml

@@ -0,0 +1,9 @@
+---
+label: cp2k-9.1
+description: CP2K compiled for daint-gpu
+default_calc_job_plugin: cp2k
+filepath_executable: /apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp
+prepend_text: |
+    module load daint-gpu
+    module load CP2K
+append_text: ' '

merlin.psi.ch/gpu/computer-configure.yml

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+---
+safe_interval: 60
+proxy_command: ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22

merlin.psi.ch/gpu/computer-setup.yml

@@ -0,0 +1,38 @@
+---
+label: "{{ label | default('daint-gpu') }}"
+hostname: daint.cscs.ch
+description: Piz Daint supercomputer at CSCS Lugano, Switzerland, using the GPU nodes. HyperThreading is off
+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: |-
+    ### computer prepend_text start ###
+    #SBATCH --partition={{ slurm_partition | default('normal') }}
+    #SBATCH --account={{ slurm_account }}
+    #SBATCH --constraint=gpu
+    #SBATCH --hint=nomultithread
+    export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
+    export CRAY_CUDA_MPS=1
+    ulimit -s unlimited
+    ### computer prepend_text end ###
+metadata:
+    label:
+        description: A short name to identify the computer
+        type: text
+        key_display: Computer Label
+    slurm_partition:
+        description: The slurm partition to submit jobs to
+        type: list
+        options:
+            - normal
+            - debug
+        key_display: Slurm partition
+    slurm_account:
+        description: The slurm account to submit jobs to
+        type: text
+        key_display: Slurm account