Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

adding spin-orbit coupling to process label #954

Merged
merged 6 commits into from
Nov 28, 2024
Merged

adding spin-orbit coupling to process label #954

Show file tree
Hide file tree
Changes from 1 commit
Commits
Show all changes
6 commits
Select commit Hold shift + click to select a range
6ef3b0f
adding spin-orbit coupling to process label
AndresOrtegaGuerrero Nov 28, 2024
5804f32
updating logic to edan's suggestions
AndresOrtegaGuerrero Nov 28, 2024
d672105
Merge branch 'main' into spin_orbit_process_label
AndresOrtegaGuerrero Nov 28, 2024
2d4844d
removing extra ,
AndresOrtegaGuerrero Nov 28, 2024
41b3daf
Merge branch 'spin_orbit_process_label' of https://github.com/AndresO…
AndresOrtegaGuerrero Nov 28, 2024
fc8dca3
adapt for test and avoid printing and extra coma
AndresOrtegaGuerrero Nov 28, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
12 changes: 11 additions & 1 deletion src/aiidalab_qe/app/submission/model.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -98,6 +98,16 @@ def update_process_label(self):
"workchain",
{"properties": []},
)

soc_parameters = self.input_parameters["advanced"]["pw"]["parameters"][
"SYSTEM"
].get("lspinorb", False)

if soc_parameters:
soc_info = ", spin-orbit coupling"
else:
soc_info = ""
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Suggested change
if soc_parameters:
soc_info = ", spin-orbit coupling"
else:
soc_info = ""
soc_info = ", spin-orbit coupling" if soc_parameters else ""

A bit more concise. If using VS Code, consider installing the Sourcery extension. It'll recommend (and optionally apply) best practices as you code.


properties = [p for p in workchain_data["properties"] if p != "relax"]
relax_type = workchain_data.get("relax_type", "none")
relax_info = "unrelaxed"
Expand All @@ -109,7 +119,7 @@ def update_process_label(self):
if workchain_data["spin_type"] != "none":
protocol_and_magnetic_info += ", magnetic"
properties_info = f"→ {', '.join(properties)}" if properties else ""
label = f"{structure_label} [{relax_info}, {protocol_and_magnetic_info}] {properties_info}".strip()
label = f"{structure_label} [{relax_info}, {protocol_and_magnetic_info}{soc_info}] {properties_info}".strip()
Copy link
Member

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

Consider doing

label_parts = [
    relax_info,
    protocol_and_magnetic_info,
    soc_info,
    ...,  # future info bits :)
]

then here

label = f"{structure_label} [{', '.join(label_parts)}] {properties_info}.strip()

Makes for easy future expansion 🙂

Copy link
Member Author

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

I have updated the code , according to your suggestions , thanks!

self.process_label = label

def update_submission_blockers(self):
Expand Down
2 changes: 1 addition & 1 deletion src/aiidalab_qe/workflows/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -175,7 +175,7 @@ def get_builder_from_protocol(
"base_final_scf": parameters["advanced"],
}
protocol = parameters["workchain"]["protocol"]
print("codes: ", codes["global"]["codes"].get("quantumespresso.pw"))

relax_builder = PwRelaxWorkChain.get_builder_from_protocol(
code=codes["global"]["codes"].get("quantumespresso.pw")["code"],
structure=structure,
Expand Down
Loading