SOF-7189: incorporate MD context provider

Exabyte-io · Jan 3, 2024 · 488cb90 · 488cb90
1 parent d12a3a4
commit 488cb90
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Showing 4 changed files with 11 additions and 9 deletions.
diff --git a/assets/espresso/cp.j2.in b/assets/espresso/cp.j2.in
@@ -10,9 +10,9 @@
     outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
     prefix = 'cp'
     pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
-    nstep = 100
+    nstep = {{ md.nstep }}
     iprint = 1
-    dt = 5.0
+    dt = {{ md.dt }}
 /
 &SYSTEM
     ibrav = {{ input.IBRAV }}
@@ -24,12 +24,12 @@
 &ELECTRONS
     electron_dynamics = 'verlet'
     electron_velocities = 'zero'
-    emass = 300.0
+    emass = {{ md.emass }}
 /
 &IONS
     ion_dynamics = 'verlet'
     ion_velocities = 'zero'
-    tempw = 300
+    tempw = {{ md.tempw }}
 /
 &CELL
 /

diff --git a/assets/espresso/cp_wf.j2.in b/assets/espresso/cp_wf.j2.in
@@ -10,9 +10,9 @@
     outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
     prefix = 'cp_wf'
     pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
-    nstep = 100
+    nstep = {{ md.nstep }}
     iprint = 1
-    dt = 5.0
+    dt = {{ md.dt }}
 /
 &SYSTEM
     ibrav = {{ input.IBRAV }}
@@ -24,12 +24,12 @@
 &ELECTRONS
     electron_dynamics = 'verlet'
     electron_velocities = 'zero'
-    emass = 300.0
+    emass = {{ md.emass }}
 /
 &IONS
     ion_dynamics = 'verlet'
     ion_velocities = 'zero'
-    tempw = 300
+    tempw = {{ md.tempw }}
 /
 &CELL
 /

diff --git a/src/js/data/templates.js b/src/js/data/templates.js
diff --git a/templates/espresso/cp.x.yml b/templates/espresso/cp.x.yml
@@ -3,6 +3,7 @@
   contextProviders:
     - name: QEPWXInputDataManager
     - name: PlanewaveCutoffDataManager
+    - name: MolDynContextProvider
   applicationName: espresso
   executableName: cp.x
 
@@ -11,5 +12,6 @@
   contextProviders:
     - name: QEPWXInputDataManager
     - name: PlanewaveCutoffDataManager
+    - name: MolDynContextProvider
   applicationName: espresso
   executableName: cp.x