From 102432564e4889bf206dc66ac722ef447df174f6 Mon Sep 17 00:00:00 2001
From: Miki Bonacci <46074008+mikibonacci@users.noreply.github.com>
Date: Wed, 3 Jul 2024 16:06:56 +0200
Subject: [PATCH] Adding QE-7.3 in merlin codes. (#23)

---
 .../cpu/codes/QuantumESPRESSO-7.0.yml         |  2 +-
 .../cpu/codes/QuantumESPRESSO-7.3.yml         | 20 +++++++++++++++++++
 .../gpu/codes/QuantumESPRESSO-7.0.yml         |  2 +-
 .../gpu/codes/QuantumESPRESSO-7.3.yml         | 20 +++++++++++++++++++
 4 files changed, 42 insertions(+), 2 deletions(-)
 create mode 100644 merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.3.yml
 create mode 100644 merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.3.yml

diff --git a/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.0.yml b/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.0.yml
index 402874b..603533c 100644
--- a/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.0.yml
+++ b/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.0.yml
@@ -1,6 +1,6 @@
 ---
 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: |
diff --git a/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.3.yml b/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.3.yml
new file mode 100644
index 0000000..b189641
--- /dev/null
+++ b/merlin.psi.ch/cpu/codes/QuantumESPRESSO-7.3.yml
@@ -0,0 +1,20 @@
+---
+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
+append_text: ''
+metadata:
+    template_variables:
+        code_binary_name:
+            key_display: Code name
+            type: list
+            options:
+                - pw
+                - pp
+                - ph
+                - dos
+                - projwfc
+                - xspectra
diff --git a/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.0.yml b/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.0.yml
index 402874b..eb31d37 100644
--- a/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.0.yml
+++ b/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.0.yml
@@ -1,6 +1,6 @@
 ---
 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: |
diff --git a/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.3.yml b/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.3.yml
new file mode 100644
index 0000000..234ac88
--- /dev/null
+++ b/merlin.psi.ch/gpu/codes/QuantumESPRESSO-7.3.yml
@@ -0,0 +1,20 @@
+---
+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
+append_text: ''
+metadata:
+    template_variables:
+        code_binary_name:
+            key_display: Code name
+            type: list
+            options:
+                - pw
+                - pp
+                - ph
+                - dos
+                - projwfc
+                - xspectra