diff --git a/database.json b/database.json index 5f8405d..bc9554a 100644 --- a/database.json +++ b/database.json @@ -482,9 +482,33 @@ } }, "codes": { + "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.", + "default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}", + "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.5_slurm/gcc/13.1.0/bin/{{ code_binary_name }}.x", + "prepend_text": "module load gcc/13.1.0 openmpi/4.1.5_slurm qe/7.3.1\n", + "append_text": "", + "metadata": { + "template_variables": { + "code_binary_name": { + "key_display": "Code name", + "type": "list", + "options": [ + "pw", + "pp", + "ph", + "dos", + "projwfc", + "xspectra" + ] + } + } + } + }, "QuantumESPRESSO-7.0": { "label": "{{ code_binary_name }}-7.0", - "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc", + "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, CPU partition.", "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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n", @@ -581,9 +605,33 @@ } }, "codes": { + "QuantumESPRESSO-7.3": { + "label": "{{ code_binary_name }}-7.3", + "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.", + "default_calc_job_plugin": "quantumespresso.{{ code_binary_name }}", + "filepath_executable": "/opt/psi/MPI/qe/7.3.1/openmpi/4.1.4_slurm/nvhpc/23.5_cuda_12.1/bin/{{ code_binary_name }}.x", + "prepend_text": "module load nvhpc/23.5_cuda_12.1 openmpi/4.1.4_slurm qe/7.3.1\n", + "append_text": "", + "metadata": { + "template_variables": { + "code_binary_name": { + "key_display": "Code name", + "type": "list", + "options": [ + "pw", + "pp", + "ph", + "dos", + "projwfc", + "xspectra" + ] + } + } + } + }, "QuantumESPRESSO-7.0": { "label": "{{ code_binary_name }}-7.0", - "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for daint-mc", + "description": "The code {{ code_binary_name }} of Quantum ESPRESSO compiled for merlin-psi cluster, GPU partition.", "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;\nmodule load gcc/11.2.0 openmpi/4.1.3_slurm\nmodule load qe/7.0\n",