adding ProjwfcBandWorkchain #787

AndresOrtegaGuerrero · 2024-07-31T07:29:48Z

This PR includes the ProjwfcBandWorkChain from aiida-wannier90-workflows to add fat band calculation option in the Bands plugin

for more information, see https://pre-commit.ci

AndresOrtegaGuerrero · 2024-09-25T15:10:35Z

This PR introduces the Fat bands feature to the app. #826 #819

I propose to do a new workchain BandsWorkChain, to select between PwBands vs ProjwfcBands, I was wondering if we can debate about this , first if you guys agree and/or if you have other suggestions.

@superstar54 @mikibonacci , @edan-bainglass

@superstar54 (I was wondering if you could help me the pytest failing?
I havent been able to find the error, I think is because the code doesn't get set (projwfc).
And somehow it appears even if 'bands' property is checked

src/aiidalab_qe/plugins/bands/__init__.py

codecov · 2024-09-26T09:16:20Z

Codecov Report

Attention: Patch coverage is 72.28261% with 51 lines in your changes missing coverage. Please review.

Project coverage is 67.95%. Comparing base (fc8d0a5) to head (4b6c9c3).
Report is 1 commits behind head on main.

Files with missing lines	Patch %	Lines
src/aiidalab_qe/plugins/bands/bands_workchain.py	72.72%	39 Missing ⚠️
src/aiidalab_qe/plugins/bands/workchain.py	68.42%	6 Missing ⚠️
src/aiidalab_qe/plugins/bands/result.py	62.50%	3 Missing ⚠️
...aiidalab_qe/plugins/electronic_structure/result.py	62.50%	3 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #787      +/-   ##
==========================================
- Coverage   67.98%   67.95%   -0.04%     
==========================================
  Files          49       50       +1     
  Lines        4389     4475      +86     
==========================================
+ Hits         2984     3041      +57     
- Misses       1405     1434      +29

Flag	Coverage Δ
python-3.11	`67.95% <72.28%> (-0.04%)`	⬇️
python-3.9	`67.98% <72.28%> (-0.04%)`	⬇️

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AndresOrtegaGuerrero · 2024-10-01T14:12:43Z

There is a new release of aiida-wannier90-workflows , so we can evaluate this PR for merging it with aiidalab-qe

edan-bainglass

Generally looks okay. See my comments, but no changes required, just clarification.

edan-bainglass · 2024-10-02T05:40:41Z

setup.cfg

+aiida.workflows =
+    aiidalab_qe.bands_workchain = aiidalab_qe.plugins.bands.bands_workchain:BandsWorkChain
+


We already had bands calculation via the built-in bands plugin. I'm surprised there wasn't already an associated workflow.

No , because , we were calling a workflow from aiida-quantumespresso plugin, therefore that workchain is already present. Here I did a new one to be able to switch between the from aiida-quantumespresso and the one from aiida-wannier90-workflows (capable of the fat bands)

edan-bainglass · 2024-10-02T05:44:29Z

src/aiidalab_qe/plugins/bands/bands_workchain.py

@@ -0,0 +1,382 @@
+import math


Conceptually, what's the difference between workchain.py and bands_workchain.py? The latter breaks from the plugin template a bit, no?

yeah, the workchain.py, is that one used within the "architecture" of the plugin system within aiidalab-qe. While this bands_workchain is the actual aiida workflow, that workchain.py (is more like a controller that calls the workflow builder) passes the builder for the app.

Why not migrate this new workflow to aiida-quantumespresso?

Never mind, I should have read the comment above first 😅 So it is because it combines workflows from two plugins, correct?

edan-bainglass · 2024-10-02T05:46:23Z

src/aiidalab_qe/plugins/bands/result.py

+            if "bands" in self.node.outputs.bands:
+                bands_node = self.node.outputs.bands.bands
+            elif "bands_projwfc" in self.node.outputs.bands:
+                bands_node = self.node.outputs.bands.bands_projwfc


So it's regular of fat? Am I understanding it correctly? Not possible to combine the mechanics? I guess it's a different code, so no.

yeah, the feature somehow are in different aiida plugins, the "regular" is from aiida-quantumespresso, while the "fat bands" from the wannier90-workflows

src/aiidalab_qe/plugins/bands/setting.py

mikibonacci

Thanks for the PR @AndresOrtegaGuerrero, I added few comments on something that is unclear to me

mikibonacci · 2024-10-02T15:39:31Z

src/aiidalab_qe/plugins/bands/setting.py

-            ],
-            value="hexagonal",
+        self.projwfc_bands = ipw.Checkbox(
+            description="Fat bands calculation",


Hi @AndresOrtegaGuerrero, could you add some more description here? maybe is not clear what "fat bands" mean, for a non expert user (I am thinking about experimentalists). Thanks!

I added a description let me know what you think

Hi @AndresOrtegaGuerrero, for me it is good! thanks!

mikibonacci · 2024-10-02T15:43:04Z

src/aiidalab_qe/plugins/electronic_structure/result.py

@@ -20,7 +20,10 @@ def _update_view(self):
            pdos_node = None

        try:
-            bands_node = self.node.outputs.bands
+            if "bands" in self.node.outputs.bands:


Hi @AndresOrtegaGuerrero, I don't understand why we need to put this block of code, as it it already in plugins/bands/result.py

This is because now we have a BandWorkChain, that selects between the one from aiida-quantumespresso or the one from aiida-wannier90-workflows (for doing fat bands)

I see. thanks!

I will modify this code , because , if we merge it like this , it wont be compatible with previous versions that contain Bands calculations

AndresOrtegaGuerrero · 2024-10-02T16:15:03Z

mikibonacci

Hi @AndresOrtegaGuerrero, LGTM! We can merge the PR

AndresOrtegaGuerrero · 2024-10-03T07:54:45Z

@mikibonacci @edan-bainglass , I modify the result.py part from the bands plugin. With this change there is backwards compatibility of bands calculations using previous versions of the app.

edan-bainglass

LGTM! Thanks

mikibonacci

LGTM, thanks!

AndresOrtegaGuerrero and others added 2 commits July 2, 2024 14:07

adding ProjwfcBandWorkchain

b4cf6ec

[pre-commit.ci] auto fixes from pre-commit.com hooks

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AndresOrtegaGuerrero marked this pull request as draft July 31, 2024 07:31

AndresOrtegaGuerrero and others added 10 commits July 31, 2024 09:31

Merge branch 'main' into bands_projwfn

345d967

changes temp

8bde640

Defining new WorkChain BandsWorkChain

16021b2

modification of workchain and projwfc

508b2bd

updating tests

88e0689

adapting bandspdoswidget

22fd3a8

[pre-commit.ci] auto fixes from pre-commit.com hooks

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for more information, see https://pre-commit.ci

Merge branch 'main' into bands_projwfn

312cacc

fix ruff

965f3ad

adapting tests

849b064

AndresOrtegaGuerrero requested review from superstar54, edan-bainglass and mikibonacci September 25, 2024 15:10

fixing test_bands_plugins

55ae94c

superstar54 reviewed Sep 26, 2024

View reviewed changes

src/aiidalab_qe/plugins/bands/__init__.py Outdated Show resolved Hide resolved

updating conftest for new workchain

c810d93

fix conflict

bbab942

AndresOrtegaGuerrero marked this pull request as ready for review September 26, 2024 09:17

superstar54 linked an issue Sep 26, 2024 that may be closed by this pull request

Add Fat bands #826

Closed

AndresOrtegaGuerrero mentioned this pull request Sep 26, 2024

Improve the band structure advanced tab #819

Closed

Merge branch 'main' into bands_projwfn

228e82b

AndresOrtegaGuerrero added 2 commits October 1, 2024 14:14

updating new aiida-wannier90-workflow

27b01fe

updating new aiida-wannier90-workflow

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edan-bainglass approved these changes Oct 2, 2024

View reviewed changes

AndresOrtegaGuerrero and others added 4 commits October 2, 2024 07:43

remove input_structure traitlet

5f40f82

removing print statement from test

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Merge branch 'main' into bands_projwfn

79602b5

Merge branch 'main' into bands_projwfn

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mikibonacci reviewed Oct 2, 2024

View reviewed changes

including description for fat bands calculation

103474a

modify style of checkbox

a3a0bce

AndresOrtegaGuerrero requested a review from mikibonacci October 2, 2024 16:23

mikibonacci approved these changes Oct 2, 2024

View reviewed changes

backwards compatibility for bands plugin

e60bef0

AndresOrtegaGuerrero requested review from edan-bainglass and mikibonacci October 3, 2024 07:54

edan-bainglass approved these changes Oct 3, 2024

View reviewed changes

AndresOrtegaGuerrero linked an issue Oct 3, 2024 that may be closed by this pull request

Improve the band structure advanced tab #819

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mikibonacci approved these changes Oct 3, 2024

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AndresOrtegaGuerrero and others added 3 commits October 3, 2024 09:01

updating test bands

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Merge branch 'main' into bands_projwfn

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Merge branch 'main' into bands_projwfn

4b6c9c3

AndresOrtegaGuerrero merged commit 2b3963a into main Oct 4, 2024
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AndresOrtegaGuerrero deleted the bands_projwfn branch October 4, 2024 08:47

AndresOrtegaGuerrero mentioned this pull request Oct 7, 2024

update labels for fat_bands #842

Merged

edan-bainglass added a commit to edan-bainglass/aiidalab-qe that referenced this pull request Oct 24, 2024

Handle aiidalab#787

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adding ProjwfcBandWorkchain #787

adding ProjwfcBandWorkchain #787

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		aiida.workflows =
		aiidalab_qe.bands_workchain = aiidalab_qe.plugins.bands.bands_workchain:BandsWorkChain

adding ProjwfcBandWorkchain #787

adding ProjwfcBandWorkchain #787

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