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SOF-7445: add bands.x templates to process up and down spins separately #127

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merged 1 commit into from
Sep 8, 2024
Merged

SOF-7445: add bands.x templates to process up and down spins separately #127

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8 changes: 8 additions & 0 deletions assets/espresso/bands_spin_dn.j2.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
&BANDS
prefix = '__prefix__'
outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
filband = {% raw %}'{{ JOB_WORK_DIR }}/bands_dn.dat'{% endraw %}
spin_component = 2
no_overlap = .true.
/

8 changes: 8 additions & 0 deletions assets/espresso/bands_spin_up.j2.in
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Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
&BANDS
prefix = '__prefix__'
outdir = {% raw %}'{{ JOB_WORK_DIR }}/outdir'{% endraw %}
filband = {% raw %}'{{ JOB_WORK_DIR }}/bands_up.dat'{% endraw %}
spin_component = 1
no_overlap = .true.
/

16 changes: 16 additions & 0 deletions executables/espresso/bands.x.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -12,3 +12,19 @@ flavors:
- standard_output
applicationName: espresso
executableName: bands.x

bands_spin_up:
input:
- name: bands_spin_up.in
monitors:
- standard_output
applicationName: espresso
executableName: bands.x

bands_spin_dn:
input:
- name: bands_spin_dn.in
monitors:
- standard_output
applicationName: espresso
executableName: bands.x
2 changes: 1 addition & 1 deletion src/js/data/templates.js
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2 changes: 1 addition & 1 deletion src/js/data/tree.js
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12 changes: 12 additions & 0 deletions templates/espresso/bands.x.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -3,3 +3,15 @@
contextProviders: []
applicationName: espresso
executableName: bands.x

- content: !readFile 'assets/espresso/bands_spin_up.j2.in'
name: bands_spin_up.in
contextProviders: []
applicationName: espresso
executableName: bands.x

- content: !readFile 'assets/espresso/bands_spin_dn.j2.in'
name: bands_spin_dn.in
contextProviders: []
applicationName: espresso
executableName: bands.x
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