SOF-7217: add simple_ip.x executable and flavor

assets/espresso/simple_ip.j2.in

@@ -0,0 +1,17 @@
+&inputsimpleip
+    simple_in%prefix='__prefix__'
+    simple_in%outdir={% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    simpleip_in%interp_grid(1) = 20
+    simpleip_in%interp_grid(2) = 20
+    simpleip_in%interp_grid(3) = 20
+    simpleip_in%fermi_degauss = 0.02205
+    simpleip_in%fermi_ngauss = -1
+    simpleip_in%drude_degauss = 0.0142
+    simpleip_in%wmin = 0.0
+    simpleip_in%wmax = 0.735
+    simpleip_in%nw = 1000
+    simpleip_in%inter_broadening = 0.0142
+    simpleip_in%intra_broadening = 0.0142
+    simpleip_in%nonlocal_commutator=.false.
+    simpleip_in%nonlocal_interpolation=.true.
+/

executables/espresso/simple_ip.x.yml

@@ -0,0 +1,12 @@
+monitors:
+  - standard_output
+results: []
+flavors:
+  simple_ip:
+    input:
+      - name: simple_ip.in
+    results: []
+    monitors:
+      - standard_output
+    applicationName: espresso
+    executableName: simple_ip.x

executables/tree.yml

@@ -24,6 +24,7 @@ espresso:
   q2r.x: !include 'executables/espresso/q2r.x.yml'
   simple.x: !include 'executables/espresso/simple.x.yml'
   simple_bse.x: !include 'executables/espresso/simple_bse.x.yml'
+  simple_ip.x: !include 'executables/espresso/simple_ip.x.yml'
 jupyterLab:
   jupyter: !include 'executables/jupyterLab/jupyter.yml'
 exabyteml:

templates/espresso/simple_ip.x.yml

@@ -0,0 +1,5 @@
+- content: !readFile 'assets/espresso/simple_ip.j2.in'
+  name: simple_ip.in
+  contextProviders: []
+  applicationName: espresso
+  executableName: simple_ip.x

templates/templates.yml

@@ -26,6 +26,7 @@
 - !include 'templates/espresso/q2r.x.yml'
 - !include 'templates/espresso/simple.x.yml'
 - !include 'templates/espresso/simple_bse.x.yml'
+- !include 'templates/espresso/simple_ip.x.yml'
 # jupyterLab
 - !include 'templates/jupyterLab/jupyter.yml'
 # nwchem