Add merlin6 at PSI (#78)

Author: superstar54

merlin.psi.ch/codes/dos-7.0-cpu.yaml

@@ -0,0 +1,11 @@
+---
+label: dos-7.0
+description: QE dos.x compiled for CPU
+input_plugin: quantumespresso.dos
+on_computer: true
+remote_abs_path: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/dos.x
+prepend_text: |
+    module use unstable;
+    module load gcc/11.2.0 openmpi/4.1.3_slurm
+    module load qe/7.0
+append_text: ' '

merlin.psi.ch/codes/pp-7.0-cpu.yaml

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+---
+label: pp-7.0
+description: PP compiled for CPU
+input_plugin: quantumespresso.pp
+on_computer: true
+remote_abs_path: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/pp.x
+prepend_text: |
+    module use unstable;
+    module load gcc/11.2.0 openmpi/4.1.3_slurm
+    module load qe/7.0
+append_text: ' '

merlin.psi.ch/codes/projwfc-7.0-cpu.yaml

@@ -0,0 +1,11 @@
+---
+label: projwfc-7.0
+description: PROJWFC compiled for CPU
+input_plugin: quantumespresso.projwfc
+on_computer: true
+remote_abs_path: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/projwfc.x
+prepend_text: |
+    module use unstable;
+    module load gcc/11.2.0 openmpi/4.1.3_slurm
+    module load qe/7.0
+append_text: ' '

merlin.psi.ch/codes/pw-7.0-cpu.yaml

@@ -0,0 +1,11 @@
+---
+label: pw-7.0
+description: PW compiled for CPU
+input_plugin: quantumespresso.pw
+on_computer: true
+remote_abs_path: /opt/psi/MPI/qe/7.0/openmpi/4.1.3_slurm/gcc/11.2.0/bin/pw.x
+prepend_text: |
+    module use unstable;
+    module load gcc/11.2.0 openmpi/4.1.3_slurm
+    module load qe/7.0
+append_text: ' '

merlin.psi.ch/codes/pw-7.0-gpu.yaml

@@ -0,0 +1,11 @@
+---
+label: pw-7.0
+description: PW compiled for GPU
+input_plugin: quantumespresso.pw
+on_computer: true
+remote_abs_path: /opt/psi/MPI/qe/7.0/pgi-mpi/21.5/pgi/21.5/bin/pw.x
+prepend_text: |
+    module use unstable;
+    module load pgi/21.5 pgi-mpi/21.5
+    module load qe/7.0
+append_text: ' '

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

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+---
+safe_interval: 60

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
+work_dir: /shared-scratch/{username}/aiida_run/
+shebang: '#!/bin/bash'
+mpirun_command: srun -n {tot_num_mpiprocs}
+mpiprocs_per_machine: 1
+prepend_text: |
+    ### computer prepend_text start ###
+    #SBATCH --cluster=merlin6
+    #SBATCH --partition=general
+    #SBATCH --account=merlin
+    ulimit -s unlimited
+    ### computer prepend_text end ###
+append_text: ' '

merlin.psi.ch/default

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+cpu

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

@@ -0,0 +1,2 @@
+---
+safe_interval: 60

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
+work_dir: /shared-scratch/{username}/aiida_run/
+shebang: '#!/bin/bash'
+mpirun_command: srun -n {tot_num_mpiprocs}
+mpiprocs_per_machine: 1
+prepend_text: |
+    ### computer prepend_text start ###
+    #SBATCH --cluster=gmerlin6
+    #SBATCH --partition=gpu
+    #SBATCH --account=merlin
+    ulimit -s unlimited
+    ### computer prepend_text end ###
+append_text: ' '