Feature/SOF-7777 Update: VBO with Polar materials by VsevolodX · Pull Request #100 · Exabyte-io/standata

VsevolodX · 2026-01-08T22:21:28Z

No description provided.

timurbazhirov · 2026-01-14T04:06:40Z

dist/js/runtime_data/models/modelMethodMap.json

@@ -1 +1 @@
-[{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"subtype":"lda","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"subtype":"gga","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/.*"},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/.*"},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"},{"regex":"\\/qm\\/wf\\/none\\/ao\\/pople.*"}],"modelCategories":{"subtype":"hybrid","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/none/none/none/linear/least_squares"},{"path":"/none/none/none/linear/ridge"},{"path":"/none/none/none/kernel_ridge/least_squares"}],"modelCategories":{"tier1":"st","tier2":"det","tier3":"ml","type":"re"}}]
+[{ "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/.*" }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "tier1": "pb", "tier2": "qm", "tier3": "abin", "type": "gw" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/.*" }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "subtype": "lda", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/.*" }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "subtype": "gga", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/.*" }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/.*" }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }, { "regex": "\\/qm\\/wf\\/none\\/ao\\/pople.*" }], "modelCategories": { "subtype": "hybrid", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/none/none/none/linear/least_squares" }, { "path": "/none/none/none/linear/ridge" }, { "path": "/none/none/none/kernel_ridge/least_squares" }], "modelCategories": { "tier1": "st", "tier2": "det", "tier3": "ml", "type": "re" } }]


Why extra spaces?

timurbazhirov · 2026-01-17T02:06:16Z

assets/workflows/workflows/espresso/valence_band_offset_polar.yml

+units:
+  # ============================================================================
+  # PHASE 1: Run all DFT calculations and extract coordinates
+  # ============================================================================


3 DFT runs don't need to be combined

timurbazhirov · 2026-01-17T02:21:38Z

...ts/applications/input_files_templates/python/generic/processing:extract_slab_coordinates.pyi

+# Material index: 0=Interface, 1=Left, 2=Right
+# Access from subworkflowContext (set by assignment unit in workflow)
+{% if subworkflowContext.MATERIAL_INDEX is defined %}
+material_index = int({{ subworkflowContext.MATERIAL_INDEX }})


subworkflowContext is not present in rupy context, remove.

But it works
{{ subworkflowContext.MATERIAL_INDEX }} does absolutely work and gets resolved to the correct index.
pw_scf.out, pw_scf.out-1, pw_scf.out-2 are added sequentially – each has the next material, so everything is correct

timurbazhirov · 2026-01-17T02:22:26Z

...ts/applications/input_files_templates/python/generic/processing:extract_slab_coordinates.pyi

+if material_index == 0:
+    pw_scf_output = "./pw_scf.out"
+else:
+    pw_scf_output = f"./pw_scf.out-{material_index}"


This logic is broken, rupy is renaming existing files adding -X prefix, the latest structure can be read from pw_scf in the current workflow

Nope.
pw_scf.out, pw_scf.out-1, pw_scf.out-2 are added sequentially – each has the next material, so everything is correct
It's verified

timurbazhirov · 2026-01-17T02:23:15Z

...ts/applications/input_files_templates/python/generic/processing:extract_slab_coordinates.pyi

@@ -0,0 +1,60 @@
+#!/usr/bin/env python


Move to espresso

timurbazhirov · 2026-01-17T02:23:27Z

assets/applications/input_files_templates/python/espresso/processing:fit_esp_polar.pyi

@@ -0,0 +1,124 @@
+# ------------------------------------------------------------------ #


Move to generic

timurbazhirov · 2026-01-17T02:23:59Z

assets/applications/input_files_templates/python/espresso/processing:fit_esp_polar.pyi

+from munch import Munch
+from scipy.stats import linregress
+
+# Data from context: macroscopic average potential profile


Add explanation about where this has to be defined similar to

standata/assets/applications/input_files_templates/python/generic/processing:find_extrema.pyi

Line 15 in cdd4d6c

# The array 'array_from_context' is a 1D list (float or int) that has to be defined in

timurbazhirov · 2026-01-17T02:26:20Z

assets/workflows/subworkflows/categories.yml

    - density_of_states
    - dielectric_tensor
+    - electric_field_left
+    - electric_field_right


timurbazhirov · 2026-01-17T02:26:35Z

assets/workflows/subworkflows/categories.yml

+  - filename: espresso/valence_band_offset_calc_polar.json
+    categories:
+      - electric_field_left
+      - electric_field_right


VsevolodX added 2 commits January 8, 2026 13:36

update: add VBO polar assets

e1f6e85

chore: regen

340ee6f

VsevolodX force-pushed the feature/SOF-7777 branch from ae465ce to 340ee6f Compare January 9, 2026 05:00

VsevolodX added 4 commits January 8, 2026 21:15

update: fix right

6a7a492

update: fix center

92b79a9

update: simplify

7dcac2f

update: add comments

93c7b3e

timurbazhirov reviewed Jan 14, 2026

View reviewed changes

VsevolodX added 12 commits January 14, 2026 12:14

update: new approach

c7f5e3b

udpate: make work

3d6c394

udpate: make work

88b066d

update: correct usage of data

9d9fed6

update: add plot of vbo

3458ff7

chore: cleanup

7484f58

update: select correct slabs

fd526c0

update: extract parts one by one

a62a67d

update: extract left part

1ed36ee

update: make work

b6f679c

Merge branch 'main' into feature/SOF-7777

f49fa4c

chore: regen

2ea4f16

timurbazhirov reviewed Jan 17, 2026

View reviewed changes

VsevolodX added the come-back-later label Jan 20, 2026

VsevolodX marked this pull request as draft January 20, 2026 18:57

Merge branch 'main' into feature/SOF-7777

7527253

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Feature/SOF-7777 Update: VBO with Polar materials#100

Feature/SOF-7777 Update: VBO with Polar materials#100
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		@@ -1 +1 @@
		[{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/."},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/."},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/."},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"tier1":"pb","tier2":"qm","tier3":"abin","type":"gw"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/."},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/."},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/."},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"subtype":"lda","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/."},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/."},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/."},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"}],"modelCategories":{"subtype":"gga","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/qm/wf/none/pw/none"},{"regex":"\\/qm\\/wf\\/none\\/psp\\/."},{"regex":"\\/qm\\/wf\\/none\\/smearing\\/."},{"regex":"\\/qm\\/wf\\/none\\/tetrahedron\\/."},{"path":"/opt/diff/ordern/cg/none"},{"path":"/linalg/diag/none/davidson/none"},{"regex":"\\/qm\\/wf\\/none\\/ao\\/pople.*"}],"modelCategories":{"subtype":"hybrid","tier1":"pb","tier2":"qm","tier3":"dft","type":"ksdft"}},{"filterRules":[{"path":"/none/none/none/linear/least_squares"},{"path":"/none/none/none/linear/ridge"},{"path":"/none/none/none/kernel_ridge/least_squares"}],"modelCategories":{"tier1":"st","tier2":"det","tier3":"ml","type":"re"}}]
		[{ "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/." }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/." }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/." }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "tier1": "pb", "tier2": "qm", "tier3": "abin", "type": "gw" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/." }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/." }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/." }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "subtype": "lda", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/." }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/." }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/." }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }], "modelCategories": { "subtype": "gga", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/qm/wf/none/pw/none" }, { "regex": "\\/qm\\/wf\\/none\\/psp\\/." }, { "regex": "\\/qm\\/wf\\/none\\/smearing\\/." }, { "regex": "\\/qm\\/wf\\/none\\/tetrahedron\\/." }, { "path": "/opt/diff/ordern/cg/none" }, { "path": "/linalg/diag/none/davidson/none" }, { "regex": "\\/qm\\/wf\\/none\\/ao\\/pople.*" }], "modelCategories": { "subtype": "hybrid", "tier1": "pb", "tier2": "qm", "tier3": "dft", "type": "ksdft" } }, { "filterRules": [{ "path": "/none/none/none/linear/least_squares" }, { "path": "/none/none/none/linear/ridge" }, { "path": "/none/none/none/kernel_ridge/least_squares" }], "modelCategories": { "tier1": "st", "tier2": "det", "tier3": "ml", "type": "re" } }]

		@@ -0,0 +1,124 @@
		# ------------------------------------------------------------------ #

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