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fix: simplify test
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seankwarren committed Nov 9, 2023
1 parent 83435a8 commit 8f6ccaa
Showing 1 changed file with 1 addition and 63 deletions.
64 changes: 1 addition & 63 deletions assets/espresso/pw_manual.j2.in
Original file line number Diff line number Diff line change
@@ -1,67 +1,5 @@
{% if subworkflowContext.MATERIAL_INDEX %}
{%- set input = input.perMaterial[subworkflowContext.MATERIAL_INDEX] -%}
{% endif -%}

&CONTROL
{%- for key, value in CONTROL %}
{%- for key, value in input.CONTROL %}
{{ key }} = {{ value }}
{%- endfor %}
/

&SYSTEM
{%- for key, value in SYSTEM %}
{{ key }} = {{ value }}
{%- endfor %}
/

&ELECTRONS
{%- for key, value in ELECTRON %}
{{ key }} = {{ value }}
{%- endfor %}
/

{% if IONS %}&IONS
{%- for key, value in IONS %}
{{ key }} = {{ value }}
{%- endfor %}
/{% endif -%}

{% if CELL %}&CELL
{%- for key, value in CELL %}
{{ key }} = {{ value }}
{%- endfor %}
/{% endif -%}

ATOMIC_SPECIES
{% for species in ATOMIC_SPECIES -%}
{{species.X}} {{species.Mass_x}} {{species.PseudoPot_x}}
{% endfor %}
ATOMIC_POSITIONS {{ATOMIC_POSITIONS.card_option}}
{% for position in ATOMIC_POSITIONS.positions -%}
{{position.X}} {{position.x}} {{position.y}} {{position.z}} {% if 'if_pos(1)' in position -%} {{position["if_pos(1)"]}} {% endif -%} {% if 'if_pos(2)' in position -%} {{position["if_pos(2)"]}} {% endif -%} {% if 'if_pos(3)' in position -%} {{position["if_pos(3)"]}} {% endif %}
{% endfor -%}

{% if nCELL_PARAMETERS %}\nCELL_PARAMETERS {{CELL_PARAMETERS.card_option}}
{{CELL_PARAMETERS.v1[0]}} {{CELL_PARAMETERS.v1[1]}} {{CELL_PARAMETERS.v1[2]}}
{{CELL_PARAMETERS.v2[0]}} {{CELL_PARAMETERS.v2[1]}} {{CELL_PARAMETERS.v2[2]}}
{{CELL_PARAMETERS.v3[0]}} {{CELL_PARAMETERS.v3[1]}} {{CELL_PARAMETERS.v3[2]}}
{% endif %}
K_POINTS {{K_POINTS.card_option}}
{% if K_POINTS.card_option == "automatic" %}{% for d in K_POINTS.kgrid.dimensions %}{{ d }} {% endfor %}{% for s in K_POINTS.kgrid.shifts %}{{ s }} {% endfor %}
{% elif K_POINTS.card_option in ["tpiba", "crystal", "tpiba_b", "crystal_b", "tpiba_c", "crystal_c"] %}
nks
{% for point in K_POINTS.points %}
{{ point.xk_x }} {{ point.xk_y }} {{ point.xk_z }} {{ point.wk }}
{% endfor %}
{% elif K_POINTS.card_option == "gamma" %}
{%- endif %}

{% if HUBBARD %}HUBBARD {{HUBBARD.card_option}}
{% for row in HUBBARD.values -%}
{% if row.paramType == V -%}
{{row.V}} {{ row["label(I)"] }}-{{ row["manifold(I)"] }} {{ row["label(J)"] }}-{{ row["manifold(J)"] }} {{row.I}} {{row.J}} {{ row.v_val }}
{% else -%}
{{row.paramType}} {{ row.label }}-{{ row.manifold }} {{ row.paramValue }}
{% endif %}
{%- endfor -%}
{% endif %}

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