Deploying to gh-pages from @ 1024325 🚀

aiidateam · Jul 3, 2024 · 30165a7 · 30165a7
1 parent 6a796fe
commit 30165a7
Showing 1 changed file with 50 additions and 2 deletions.
diff --git 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",