From d3067741dd1b97e6d21876184539148c0581c1c2 Mon Sep 17 00:00:00 2001 From: unkcpz Date: Wed, 18 Oct 2023 21:01:43 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20aiidatea?= =?UTF-8?q?m/aiida-resource-registry@462859f2011d090c1cb44955e7ee62b2d72d8?= =?UTF-8?q?7ed=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- database.json | 230 +++++++++++++++++++++++++------------------------- 1 file changed, 115 insertions(+), 115 deletions(-) diff --git a/database.json b/database.json index 68028c1..dfd287a 100644 --- a/database.json +++ b/database.json @@ -2,22 +2,6 @@ "daint.cscs.ch": { "gpu": { "computer": { - "computer-configure": { - "username": "{{ username }}", - "safe_interval": 60, - "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22", - "metadata": { - "tooltip": "

\n Setup up the SSH connection.\n

\n", - "ssh_auth": "2FA", - "template_variables": { - "username": { - "description": "The username to use for the SSH connection", - "type": "text", - "key_display": "SSH username" - } - } - } - }, "computer-setup": { "label": "{{ label }}", "hostname": "daint.cscs.ch", @@ -71,9 +55,33 @@ } } } + }, + "computer-configure": { + "username": "{{ username }}", + "safe_interval": 60, + "proxy_command": "ssh -q -Y {username}@ela.cscs.ch netcat daint.cscs.ch 22", + "metadata": { + "tooltip": "

\n Setup up the SSH connection.\n

\n", + "ssh_auth": "2FA", + "template_variables": { + "username": { + "description": "The username to use for the SSH connection", + "type": "text", + "key_display": "SSH username" + } + } + } } }, "codes": { + "cp2k-9.1": { + "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\nmodule load CP2K\n", + "append_text": " " + }, "QE-7.2-exe-template": { "label": "{{ code_binary_name }}-7.2", "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint", @@ -95,35 +103,11 @@ } } } - }, - "cp2k-9.1": { - "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\nmodule load CP2K\n", - "append_text": " " } } }, "mc": { "computer": { - "computer-configure": { - "username": "{{ username }}", - "safe_interval": 60, - "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22", - "metadata": { - "tooltip": "

\n Setup up the SSH connection.\n

\n", - "ssh_auth": "2FA", - "template_variables": { - "username": { - "description": "The username to use for the SSH connection", - "type": "text", - "key_display": "SSH username" - } - } - } - }, "computer-setup": { "label": "{{ label }}", "hostname": "daint.cscs.ch", @@ -175,16 +159,32 @@ } } } + }, + "computer-configure": { + "username": "{{ username }}", + "safe_interval": 60, + "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22", + "metadata": { + "tooltip": "

\n Setup up the SSH connection.\n

\n", + "ssh_auth": "2FA", + "template_variables": { + "username": { + "description": "The username to use for the SSH connection", + "type": "text", + "key_display": "SSH username" + } + } + } } }, "codes": { - "pw-7.0": { - "label": "pw-7.0", - "description": "PW compiled for daint-mc", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", - "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", - "append_text": "" + "cp2k-9.1": { + "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\nmodule load CP2K\n", + "append_text": " " }, "QE-7.0-exe-template": { "label": "{{ code_binary_name }}-7.0", @@ -230,77 +230,52 @@ } } }, - "cp2k-9.1": { - "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\nmodule load CP2K\n", - "append_text": " " + "pw-7.0": { + "label": "pw-7.0", + "description": "PW compiled for daint-mc", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-mc/software/QuantumESPRESSO/7.0-CrayIntel-21.09/bin/pw.x", + "prepend_text": "module load daint-mc\nmodule load QuantumESPRESSO\n", + "append_text": "" } } }, "default": "mc" }, "merlin.psi.ch": { - "gpu": { + "cpu": { "computer": { - "computer-configure": { - "safe_interval": 60, - "username": "{{ username }}", - "metadata": { - "tooltip": "

\n Setup up the SSH connection.\n

\n", - "ssh_auth": "password", - "template_variables": { - "username": { - "description": "The username to use for the SSH connection", - "type": "text", - "key_display": "SSH username" - } - } - } - }, "computer-setup": { "label": "{{ label }}", "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI (gpu section).", + "description": "Merlin6 HPC at PSI (cpu section).", "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": 20, - "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=gmerlin6\n#SBATCH --constraint={{ slurm_constraint }}\n\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", + "mpiprocs_per_machine": 44, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=merlin6\n\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", "metadata": { - "tooltip": "

\n Merlin HPC at PSI (gpu).\n

\n", + "tooltip": "

\n Merlin HPC at PSI.\n

\n", "template_variables": { "label": { - "default": "merlin-gpu", + "default": "merlin-cpu", "description": "A short name to identify the computer", "type": "text", "key_display": "Computer Label" }, "slurm_partition": { - "default": "gpu", + "default": "general", "description": "The slurm partition to submit jobs to", "type": "list", "options": [ - "gpu", - "gpu-short" + "general", + "daily", + "hourly" ], "key_display": "Slurm partition" }, - "slurm_constraint": { - "default": "gpumem_8gb", - "description": "Specify the GPU by the amount of memory available in the GPU card itself.", - "type": "list", - "options": [ - "gpumem_8gb", - "gpumem_11gb", - "gpumem_40gb" - ], - "key_display": "Slurm constraint" - }, "multithreading": { "default": "nomultithread", "description": "The multithreading hint", @@ -313,6 +288,21 @@ } } } + }, + "computer-configure": { + "safe_interval": 60, + "username": "{{ username }}", + "metadata": { + "tooltip": "

\n Setup up the SSH connection.\n

\n", + "ssh_auth": "password", + "template_variables": { + "username": { + "description": "The username to use for the SSH connection", + "type": "text", + "key_display": "SSH username" + } + } + } } }, "codes": { @@ -340,54 +330,49 @@ } } }, - "cpu": { + "gpu": { "computer": { - "computer-configure": { - "safe_interval": 60, - "username": "{{ username }}", - "metadata": { - "tooltip": "

\n Setup up the SSH connection.\n

\n", - "ssh_auth": "password", - "template_variables": { - "username": { - "description": "The username to use for the SSH connection", - "type": "text", - "key_display": "SSH username" - } - } - } - }, "computer-setup": { "label": "{{ label }}", "hostname": "merlin-l-01.psi.ch", - "description": "Merlin6 HPC at PSI (cpu section).", + "description": "Merlin6 HPC at PSI (gpu section).", "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 }}\n#SBATCH --account=merlin\n#SBATCH --cluster=merlin6\n\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", + "mpiprocs_per_machine": 20, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account=merlin\n#SBATCH --cluster=gmerlin6\n#SBATCH --constraint={{ slurm_constraint }}\n\n#SBATCH --hint={{ multithreading }}\n\nulimit -s unlimited", "metadata": { - "tooltip": "

\n Merlin HPC at PSI.\n

\n", + "tooltip": "

\n Merlin HPC at PSI (gpu).\n

\n", "template_variables": { "label": { - "default": "merlin-cpu", + "default": "merlin-gpu", "description": "A short name to identify the computer", "type": "text", "key_display": "Computer Label" }, "slurm_partition": { - "default": "general", + "default": "gpu", "description": "The slurm partition to submit jobs to", "type": "list", "options": [ - "general", - "daily", - "hourly" + "gpu", + "gpu-short" ], "key_display": "Slurm partition" }, + "slurm_constraint": { + "default": "gpumem_8gb", + "description": "Specify the GPU by the amount of memory available in the GPU card itself.", + "type": "list", + "options": [ + "gpumem_8gb", + "gpumem_11gb", + "gpumem_40gb" + ], + "key_display": "Slurm constraint" + }, "multithreading": { "default": "nomultithread", "description": "The multithreading hint", @@ -400,6 +385,21 @@ } } } + }, + "computer-configure": { + "safe_interval": 60, + "username": "{{ username }}", + "metadata": { + "tooltip": "

\n Setup up the SSH connection.\n

\n", + "ssh_auth": "password", + "template_variables": { + "username": { + "description": "The username to use for the SSH connection", + "type": "text", + "key_display": "SSH username" + } + } + } } }, "codes": { @@ -427,6 +427,6 @@ } } }, - "default": "gpu" + "default": "cpu" } } \ No newline at end of file