adding spin-orbit coupling to process label #954
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AndresOrtegaGuerrero
commented
Nov 28, 2024
AndresOrtegaGuerrero
commented
2 tasks
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Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #954 +/- ##
==========================================
+ Coverage 67.85% 67.87% +0.02%
==========================================
Files 110 110
Lines 6206 6210 +4
==========================================
+ Hits 4211 4215 +4
Misses 1995 1995
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
edan-bainglass
approved these changes
Nov 28, 2024
Comment on lines
106
to
109
| if soc_parameters: | ||
| soc_info = ", spin-orbit coupling" | ||
| else: | ||
| soc_info = "" |
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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.
| @@ -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() | |||
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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 🙂
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I have updated the code , according to your suggestions , thanks!
…rtegaGuerrero/aiidalab-qe into spin_orbit_process_label
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