SOF-7189: set outdir current job directory

Exabyte-io · Jan 4, 2024 · 2b4b5a2 · 2b4b5a2
1 parent 67ad4fb
commit 2b4b5a2
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Showing 3 changed files with 20 additions and 22 deletions.
diff --git a/assets/espresso/cp.j2.in b/assets/espresso/cp.j2.in
@@ -3,11 +3,10 @@
 {% endif -%}
 &CONTROL
     calculation = 'cp'
-    title = ''
     restart_mode = '{{ input.RESTART_MODE }}'
     tstress = .true.
     tprnfor = .true.
-    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}'{% endraw %}
     prefix = 'cp'
     pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
     nstep = {{ dynamics.numberOfSteps }}
@@ -20,9 +19,9 @@
     ntyp = {{ input.NTYP }}
     ecutwfc = {{ cutoffs.wavefunction }}
     ecutrho = {{ cutoffs.density }}
-    nr1b      = 20
-    nr2b      = 20
-    nr3b      = 20
+    nr1b = 20
+    nr2b = 20
+    nr3b = 20
 /
 &ELECTRONS
     electron_dynamics = 'verlet'
@@ -36,16 +35,6 @@
 /
 &CELL
 /
-&WANNIER
-  nit    = 60,
-  calwf  = 3,
-  tolw   = 1.D-6,
-  nsteps = 50,
-  adapt  = .FALSE.
-  wfdt   = 2.0D0,
-  wf_q   = 500.D0,
-  wf_friction = 0.3d0,
-/
 ATOMIC_SPECIES
 {{ input.ATOMIC_SPECIES }}
 ATOMIC_POSITIONS crystal

diff --git a/assets/espresso/cp_wf.j2.in b/assets/espresso/cp_wf.j2.in
@@ -3,11 +3,10 @@
 {% endif -%}
 &CONTROL
     calculation = 'cp-wf'
-    title = ''
     restart_mode = '{{ input.RESTART_MODE }}'
     tstress = .true.
     tprnfor = .true.
-    outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
+    outdir = {% raw %}'{{ JOB_WORK_DIR }}'{% endraw %}
     prefix = 'cp_wf'
     pseudo_dir = {% raw %}'{{ JOB_WORK_DIR }}/pseudo'{% endraw %}
     nstep = {{ dynamics.numberOfSteps }}
@@ -19,10 +18,10 @@
     nat = {{ input.NAT }}
     ntyp = {{ input.NTYP }}
     ecutwfc = {{ cutoffs.wavefunction }}
-    ecutrho = {{ cutoffs.density }}
-    nr1b      = 20
-    nr2b      = 20
-    nr3b      = 20
+!    ecutrho = {{ cutoffs.density }}
+    nr1b = 20
+    nr2b = 20
+    nr3b = 20
 /
 &ELECTRONS
     electron_dynamics = 'verlet'
@@ -36,6 +35,16 @@
 /
 &CELL
 /
+&WANNIER
+  nit = 60,
+  calwf = 3,
+  tolw = 1.D-6,
+  nsteps = 50,
+  adapt = .FALSE.
+  wfdt = 2.0D0,
+  wf_q = 500.D0,
+  wf_friction = 0.3d0,
+/
 ATOMIC_SPECIES
 {{ input.ATOMIC_SPECIES }}
 ATOMIC_POSITIONS crystal

diff --git a/src/js/data/templates.js b/src/js/data/templates.js