\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": "eiger.cscs.ch", - "description": "Piz Eiger supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "hostname": "merlin-l-01.psi.ch", + "description": "Merlin6 HPC at PSI (cpu section).", "transport": "core.ssh", "scheduler": "core.slurm", - "work_dir": "/capstor/scratch/cscs/{username}/aiida/", + "work_dir": "/shared-scratch/{username}/aiida_run/", "shebang": "#!/bin/bash", "mpirun_command": "srun -n {tot_num_mpiprocs}", - "mpiprocs_per_machine": 128, - "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores", + "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 Piz Eiger supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\n Merlin HPC at PSI.\n
\n", "template_variables": { "label": { - "default": "eiger-mc", + "default": "merlin-cpu", "description": "A short name to identify the computer", "type": "text", "key_display": "Computer Label" }, "slurm_partition": { - "default": "normal", + "default": "general", "description": "The slurm partition to submit jobs to", "type": "list", "options": [ - "normal", - "debug", - "large", - "long", - "low", - "prepost" + "general", + "daily", + "hourly" ], "key_display": "Slurm partition" }, - "slurm_account": { - "description": "The slurm account to submit jobs to", - "type": "text", - "key_display": "Slurm account" - }, "multithreading": { "default": "nomultithread", "description": "The multithreading hint", @@ -71,56 +45,7 @@ } } } - } - }, - "codes": { - "QuantumESPRESSO": { - "label": "{{ code_binary_name }}-{{ version }}", - "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for eiger-mc", - "default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}", - "filepath_executable": "/capstor/apps/cscs/eiger/easybuild/software/QuantumESPRESSO/{{ version }}-cpeIntel-21.12/bin/{{ code_binary_name }}.x", - "prepend_text": "module load cray/21.12 cpeIntel/21.12\nmodule load QuantumESPRESSO/{{ version }}\n", - "append_text": "", - "metadata": { - "template_variables": { - "code_binary_name": { - "key_display": "Code name", - "type": "list", - "options": [ - "pw", - "pp", - "ph", - "dos", - "projwfc" - ] - }, - "version": { - "type": "list", - "key_display": "QE version", - "options": [ - "7.0", - "7.2" - ], - "default": "7.2" - } - } - } }, - "cp2k-9.1": { - "label": "cp2k-psmp-9.1", - "description": "CP2K 9.1 compiled by CSCS with cpeGNU 22.05", - "default_calc_job_plugin": "cp2k", - "filepath_executable": "/capstor/apps/cscs/eiger/easybuild/software/CP2K/9.1-cpeGNU-22.05/bin/cp2k.psmp", - "prepend_text": "module load cray/22.05 cpeGNU/22.05\nmodule load CP2K/9.1\n\nexport OMP_NUM_THREADS=1\n", - "append_text": " " - } - } - }, - "default": "mc" - }, - "merlin.psi.ch": { - "cpu": { - "computer": { "computer-configure": { "safe_interval": 60, "username": "{{ username }}", @@ -135,50 +60,6 @@ } } } - }, - "computer-setup": { - "label": "{{ label }}", - "hostname": "merlin-l-01.psi.ch", - "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": 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.\n
\n", - "template_variables": { - "label": { - "default": "merlin-cpu", - "description": "A short name to identify the computer", - "type": "text", - "key_display": "Computer Label" - }, - "slurm_partition": { - "default": "general", - "description": "The slurm partition to submit jobs to", - "type": "list", - "options": [ - "general", - "daily", - "hourly" - ], - "key_display": "Slurm partition" - }, - "multithreading": { - "default": "nomultithread", - "description": "The multithreading hint", - "type": "list", - "options": [ - "nomultithread", - "multithread" - ], - "key_display": "Multithreading hint" - } - } - } } }, "codes": { @@ -206,19 +87,6 @@ } } }, - "phonopy-2.20.0": { - "label": "phonopy-2.20.0", - "computer": "merlin6-cpu", - "default_calc_job_plugin": "phonopy.phonopy", - "description": "The phonopy code containerized mainly for merlin-psi cluster, CPU partition.", - "engine_command": "apptainer exec {image_name}", - "filepath_executable": "/opt/conda/bin/phonopy", - "image_name": "docker://mikibonacci/phonopy-2.20.0:amd64", - "prepend_text": "export APPTAINER_BINDPATH=$PWD", - "append_text": "", - "use_double_quotes": false, - "wrap_cmdline_params": false - }, "QuantumESPRESSO-7.3": { "label": "{{ code_binary_name }}-7.3", "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.", @@ -242,26 +110,24 @@ } } } + }, + "phonopy-2.20.0": { + "label": "phonopy-2.20.0", + "computer": "merlin6-cpu", + "default_calc_job_plugin": "phonopy.phonopy", + "description": "The phonopy code containerized mainly for merlin-psi cluster, CPU partition.", + "engine_command": "apptainer exec {image_name}", + "filepath_executable": "/opt/conda/bin/phonopy", + "image_name": "docker://mikibonacci/phonopy-2.20.0:amd64", + "prepend_text": "export APPTAINER_BINDPATH=$PWD", + "append_text": "", + "use_double_quotes": false, + "wrap_cmdline_params": false } } }, "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", @@ -315,6 +181,21 @@ } } } + }, + "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": { @@ -370,13 +251,65 @@ }, "default": "cpu" }, - "daint.cscs.ch": { + "eiger.cscs.ch": { "mc": { "computer": { + "computer-setup": { + "label": "{{ label }}", + "hostname": "eiger.cscs.ch", + "description": "Piz Eiger supercomputer at CSCS Lugano, Switzerland, multicore partition.", + "transport": "core.ssh", + "scheduler": "core.slurm", + "work_dir": "/capstor/scratch/cscs/{username}/aiida/", + "shebang": "#!/bin/bash", + "mpirun_command": "srun -n {tot_num_mpiprocs}", + "mpiprocs_per_machine": 128, + "prepend_text": "#SBATCH --partition={{ slurm_partition }}\n#SBATCH --account={{ slurm_account }}\n#SBATCH --constraint=mc\n#SBATCH --cpus-per-task=1\n#SBATCH --hint={{ multithreading }}\n\nexport OMP_PROC_BIND=close\nexport OMP_PLACES=cores", + "metadata": { + "tooltip": "\n Piz Eiger supercomputer at CSCS Lugano, Switzerland, hybrid partition.
\n The CSCS now require MFA to login, please check the MFA CSCS documentation for details on how to set up SSH connection.
\n If you are using the AiiDAlab, use the MFA CSCS app to set SSH connection.\n
\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": { @@ -489,24 +489,6 @@ }, "gpu": { "computer": { - "computer-configure": { - "username": "{{ username }}", - "safe_interval": 10, - "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22", - "key_filename": "~/.ssh/cscs-key", - "key_policy": "AutoAddPolicy", - "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", @@ -560,9 +542,48 @@ } } } + }, + "computer-configure": { + "username": "{{ username }}", + "safe_interval": 10, + "proxy_command": "ssh -q -Y {{ username }}@ela.cscs.ch netcat daint.cscs.ch 22", + "key_filename": "~/.ssh/cscs-key", + "key_policy": "AutoAddPolicy", + "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-postprocess": { + "label": "{{ code_name }}", + "description": "Postprocessing of CP2K output files using the {{ code_name }} code from the cp2k-spm-tools.", + "default_calc_job_plugin": "nanotech_empa.{{ code_name }}", + "filepath_executable": "/apps/empa/205-apps/cp2k-spm-tools/{{ code_name }}_from_wfn.py", + "prepend_text": "module load cray-python\nexport PYTHONPATH=$PYTHONPATH:\"/apps/empa/205-apps/ase\"\n", + "append_text": "", + "metadata": { + "template_variables": { + "code_name": { + "type": "list", + "key_display": "Code name", + "options": [ + "stm", + "overlap", + "hrstm" + ] + } + } + } + }, "QuantumESPRESSO": { "label": "{{ code_binary_name }}-{{ version }}", "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint", @@ -616,6 +637,22 @@ } } }, + "SIRIUS-PW": { + "label": "sirius-pw", + "description": "SIRIUS-enabled Quantum ESPRESSO v7.2 pw.x ;", + "default_calc_job_plugin": "quantumespresso.pw", + "filepath_executable": "/apps/daint/SSL/simonpi/spack-views/q-e-sirius-nlcg/.spack-env/view/bin/pw.x", + "prepend_text": "module load daint-gpu", + "append_text": " " + }, + "cp2k-9.1": { + "label": "cp2k-9.1", + "description": "CP2K compiled for daint-gpu", + "default_calc_job_plugin": "cp2k", + "filepath_executable": "/apps/dom/UES/jenkins/7.0.UP03/21.09/dom-gpu/software/CP2K/9.1-CrayGNU-21.09-cuda/bin/cp2k.psmp", + "prepend_text": "module load daint-gpu\nmodule load CP2K\n", + "append_text": " " + }, "QuantumESPRESSO-CPU": { "label": "{{ code_binary_name }}-{{ version }}", "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for gpu nodes on daint", @@ -648,43 +685,6 @@ } } } - }, - "cp2k-postprocess": { - "label": "{{ code_name }}", - "description": "Postprocessing of CP2K output files using the {{ code_name }} code from the cp2k-spm-tools.", - "default_calc_job_plugin": "nanotech_empa.{{ code_name }}", - "filepath_executable": "/apps/empa/205-apps/cp2k-spm-tools/{{ code_name }}_from_wfn.py", - "prepend_text": "module load cray-python\nexport PYTHONPATH=$PYTHONPATH:\"/apps/empa/205-apps/ase\"\n", - "append_text": "", - "metadata": { - "template_variables": { - "code_name": { - "type": "list", - "key_display": "Code name", - "options": [ - "stm", - "overlap", - "hrstm" - ] - } - } - } - }, - "SIRIUS-PW": { - "label": "sirius-pw", - "description": "SIRIUS-enabled Quantum ESPRESSO v7.2 pw.x ;", - "default_calc_job_plugin": "quantumespresso.pw", - "filepath_executable": "/apps/daint/SSL/simonpi/spack-views/q-e-sirius-nlcg/.spack-env/view/bin/pw.x", - "prepend_text": "module load daint-gpu", - "append_text": " " - }, - "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": " " } } },