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SOF-7447: change assets #129

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merged 5 commits into from
Dec 5, 2024
Merged

SOF-7447: change assets #129

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4b28851
chore: change assets
k0stik Nov 12, 2024
64cf1bf
chore: change assets
k0stik Nov 12, 2024
701654b
chore: remove hyphens from raw
k0stik Nov 13, 2024
09de3dd
chore: change || to or
k0stik Nov 13, 2024
8650d74
chore: change || to or
k0stik Nov 13, 2024
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2 changes: 1 addition & 1 deletion assets/espresso/neb.j2.in
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Expand Up @@ -6,7 +6,7 @@ BEGIN_PATH_INPUT
nstep_path = 50,
ds = 2.D0,
opt_scheme = "broyden",
num_of_images = {{ 2 + (input.INTERMEDIATE_IMAGES.length || neb.nImages) }},
num_of_images = {{ 2 + (input.INTERMEDIATE_IMAGES.length or neb.nImages) }},
k_max = 0.3D0,
k_min = 0.2D0,
CI_scheme = "auto",
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4 changes: 2 additions & 2 deletions assets/espresso/ph_single_irr_qpt.j2.in
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@@ -1,12 +1,12 @@
&INPUTPH
tr2_ph = 1.0d-18
ldisp = .true.
{% raw -%}
{% raw %}
start_q = {{MAP_DATA.qpoint}}
last_q = {{MAP_DATA.qpoint}}
start_irr = {{MAP_DATA.irr}}
last_irr= {{MAP_DATA.irr}}
{%- endraw %}
{% endraw %}
recover = .true.
fildyn = 'dyn'
prefix = '__prefix__'
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2 changes: 1 addition & 1 deletion assets/espresso/pw_bands_dft_u_soc.j2.in
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Expand Up @@ -40,7 +40,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_bands_dft_u_soc_legacy.j2.in
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Expand Up @@ -46,7 +46,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_bands_soc.j2.in
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Expand Up @@ -40,7 +40,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_nscf_dft_u_soc.j2.in
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Expand Up @@ -37,7 +37,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_nscf_dft_u_soc_legacy.j2.in
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Expand Up @@ -43,7 +43,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_nscf_soc.j2.in
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Expand Up @@ -37,7 +37,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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4 changes: 2 additions & 2 deletions assets/espresso/pw_scf_bands_hse.j2.in
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Expand Up @@ -42,11 +42,11 @@ CELL_PARAMETERS angstrom
{{ input.CELL_PARAMETERS }}
K_POINTS crystal
{{ '{{' }} {{ explicitKPath.length }} {% raw %} + KPOINTS|length }} {% endraw %}
{%- raw %}
{% raw %}
{% for point in KPOINTS -%}
{% for d in point.coordinates %}{{ "%14.9f"|format(d) }} {% endfor -%}{{ point.weight }}
{% endfor %}
{% endraw -%}
{% endraw %}
{% for point in explicitKPath -%}
{% for d in point.coordinates %}{{d}} {% endfor -%}0.0000001
{% endfor %}
2 changes: 1 addition & 1 deletion assets/espresso/pw_scf_dft_u_soc.j2.in
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Expand Up @@ -40,7 +40,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_scf_dft_u_soc_legacy.j2.in
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Expand Up @@ -46,7 +46,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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2 changes: 1 addition & 1 deletion assets/espresso/pw_scf_soc.j2.in
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Expand Up @@ -40,7 +40,7 @@
{%- if nonCollinearMagnetization.isExistingChargeDensity and nonCollinearMagnetization.lforcet %}
lforcet = .true.
{%- endif %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and !nonCollinearMagnetization.lforcet %}
{%- if nonCollinearMagnetization.isExistingChargeDensity and not nonCollinearMagnetization.lforcet %}
lforcet = .false.
{%- endif %}
{%- if nonCollinearMagnetization.isArbitrarySpinDirection %}
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4 changes: 2 additions & 2 deletions assets/python/espresso_xml_get_qpt_irr.pyi
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Expand Up @@ -11,10 +11,10 @@ import json
from xml.dom import minidom

{# JOB_WORK_DIR will be initialized at runtime => avoid substituion below #}
{%- raw -%}
{% raw %}
CONTROL_PH_FILENAME = "{{JOB_WORK_DIR}}/outdir/_ph0/__prefix__.phsave/control_ph.xml"
PATTERNS_FILENAME = "{{JOB_WORK_DIR}}/outdir/_ph0/__prefix__.phsave/patterns.{}.xml"
{%- endraw -%}
{% endraw %}

# get integer content of an xml tag in a document
def get_int_by_tag_name(doc, tag_name):
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4 changes: 2 additions & 2 deletions assets/shell/bash_espresso_collect_dynmat.j2.sh
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@@ -1,5 +1,5 @@
{%- raw -%}
{% raw %}
#!/bin/bash

cp {{ JOB_SCRATCH_DIR }}/outdir/_ph0/__prefix__.phsave/dynmat* {{ JOB_WORK_DIR }}/../outdir/_ph0/__prefix__.phsave
{%- endraw -%}
{% endraw %}
4 changes: 2 additions & 2 deletions assets/shell/bash_espresso_link_outdir_save.j2.sh
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@@ -1,7 +1,7 @@
{%- raw -%}
{% raw %}
#!/bin/bash

mkdir -p {{ JOB_SCRATCH_DIR }}/outdir/_ph0
cd {{ JOB_SCRATCH_DIR }}/outdir
cp -r {{ JOB_WORK_DIR }}/../outdir/__prefix__.* .
{%- endraw -%}
{% endraw %}
4 changes: 2 additions & 2 deletions assets/shell/bash_vasp_prepare_neb_images.j2.sh
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Expand Up @@ -11,9 +11,9 @@
# directories to calculate the reaction energy profile.
# ------------------------------------------------------------------ #

{% raw -%}
{% raw %}
cd {{ JOB_WORK_DIR }}
{%- endraw %}
{% endraw %}

# Prepare First Directory
mkdir -p 00
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2 changes: 1 addition & 1 deletion assets/vasp/INCAR_neb.j2
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Expand Up @@ -4,6 +4,6 @@ EDIFFG = -0.001
ENCUT = 500
NELM = 100
NSW = 100
IMAGES = {{ input.INTERMEDIATE_IMAGES.length || neb.nImages }}
IMAGES = {{ input.INTERMEDIATE_IMAGES.length or neb.nImages }}
SPRING = -5
ISPIN = 2
2 changes: 1 addition & 1 deletion src/js/data/templates.js
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