Exabyte-io · seankwarren · Sep 22, 2023 · Sep 25, 2023 · Sep 26, 2023 · Sep 26, 2023
diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml
@@ -27,6 +27,7 @@ jobs:
         uses: ./actions/yaml/lint
         with:
           python-version: 3.8
+          targets: ./applications ./assets ./executables ./methods ./models ./templates
 
   run-py-tests:
     runs-on: ubuntu-latest

diff --git a/assets/espresso/bands.in b/assets/espresso/bands.in
@@ -0,0 +1,5 @@
+&BANDS
+{%- for key, value in &BANDS %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
diff --git a/assets/espresso/bands.j2.in b/assets/espresso/bands.j2.in
diff --git a/assets/espresso/dos.in b/assets/espresso/dos.in
@@ -0,0 +1,5 @@
+&DOS
+{%- for key, value in &DOS %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
diff --git a/assets/espresso/dos.j2.in b/assets/espresso/dos.j2.in
diff --git a/assets/espresso/epsilon.j2.in b/assets/espresso/epsilon.j2.in
diff --git a/assets/espresso/epsilon_x.in b/assets/espresso/epsilon_x.in
@@ -0,0 +1,11 @@
+&inputpp
+{%- for key, value in &inputpp %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+
+&energy_grid
+{%- for key, value in &energy_grid %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
diff --git a/assets/espresso/gw_bands.in b/assets/espresso/gw_bands.in
@@ -0,0 +1,25 @@
+&gw_input
+{%- for key, value in &gw_input %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+
+&gw_output
+{%- for key, value in &gw_output %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+
+FREQUENCIES
+{{ FREQUENCIES.length }}
+{%- for arr in FREQUENCIES %}
+{{arr[0] arr[1]}}
+{%- endfor %}
+/
+
+K_points
+{{ explicitKPath2PIBA.length }}
+{% for point in explicitKPath2PIBA -%}
+{% for coordinate in point.coordinates %}{{ coordinate }}{% endfor %}
+{% endfor %}
+/
diff --git a/assets/espresso/gw_bands_full_frequency.j2.in b/assets/espresso/gw_bands_full_frequency.j2.in
diff --git a/assets/espresso/gw_bands_plasmon_pole.j2.in b/assets/espresso/gw_bands_plasmon_pole.j2.in
diff --git a/assets/espresso/hp.in b/assets/espresso/hp.in
@@ -0,0 +1,5 @@
+&inputhp
+{%- for key, value in &inputhp %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
diff --git a/assets/espresso/hp.j2.in b/assets/espresso/hp.j2.in
diff --git a/assets/espresso/matdyn.in b/assets/espresso/matdyn.in
@@ -0,0 +1,9 @@
+&INPUT
+{%- for key, value in &INPUT %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+ /
+{{ipath.length}}
+{% for point in ipath -%}
+{% for d in point.coordinates %}{{d}} {% endfor -%}{{point.steps}}
+{% endfor %}
diff --git a/assets/espresso/matdyn_grid.j2.in b/assets/espresso/matdyn_grid.j2.in
diff --git a/assets/espresso/matdyn_path.j2.in b/assets/espresso/matdyn_path.j2.in
diff --git a/assets/espresso/neb.in b/assets/espresso/neb.in
@@ -0,0 +1,60 @@
+BEGIN
+BEGIN_PATH_INPUT
+&PATH
+{%- for key, value in &PATH %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+END_PATH_INPUT
+BEGIN_ENGINE_INPUT
+&CONTROL
+{%- for key, value in &CONTROL %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+&SYSTEM
+{%- for key, value in &SYSTEM %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+&ELECTRONS
+{%- for key, value in &ELECTRONS %}
+    {{ typeCast(key, value) }}
+{%- endfor %}
+/
+ATOMIC_SPECIES
+{% for species in ATOMIC_SPECIES -%}
+{{species.X}} {{species.Mass_x}} {{species.PseudoPot_x}}
+{% endfor -%}
+BEGIN_POSITIONS
+FIRST_IMAGE
+ATOMIC_POSITIONS {{ATOMIC_POSITIONS.first.card_option}}
+{% for position in ATOMIC_POSITIONS.first -%}
+{{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 -%}
+INTERMEDIATE_IMAGE
+ATOMIC_POSITIONS {{ATOMIC_POSITIONS.intermediate.card_option}}
+{% for position in ATOMIC_POSITIONS.intermediate -%}
+{{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 -%}
+LAST_IMAGE
+ATOMIC_POSITIONS {{ATOMIC_POSITIONS.last.card_option}}
+{% for position in ATOMIC_POSITIONS.last -%}
+{{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 -%}
+END_POSITIONS
+CELL_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]}}
+K_POINTS automatic {{CELL_PARAMETERS.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 %}
+END_ENGINE_INPUT
+END
diff --git a/assets/espresso/neb.j2.in b/assets/espresso/neb.j2.in