fix(MVLSlabSet): convert DIPOL vector to pure Python list before writing INCAR#4362
Merged
shyuep merged 3 commits intomaterialsproject:masterfrom Apr 18, 2025
Merged
fix(MVLSlabSet): convert DIPOL vector to pure Python list before writing INCAR#4362shyuep merged 3 commits intomaterialsproject:masterfrom
shyuep merged 3 commits intomaterialsproject:masterfrom
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Add a unit test pls. |
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April 17, 2025 21:31
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Summary
When
auto_dipole=True,MVLSlabSetwas passing a NumPy array into the INCAR’s DIPOL tag, causing pymatgen to serialize it with brackets (e.g.DIPOL = [0.1 0.2 0.3]). VASP expects three space‑separated floats without any brackets: https://www.vasp.at/wiki/index.php/DIPOL.This PR converts the computed center‑of‑mass array into a plain Python
list[float](via.tolist()), ensuring the INCAR writesDIPOL = 0.1 0.2 0.3instead of
DIPOL = [0.1 0.2 0.3]which errors out with the recent VASP 6.4.
Major changes:
MVLSlabSet.incar_updates, replacecenter_of_mass(a NumPy array) with a pure python list =com.tolist()Checklist
ruff.mypy.duecredit@due.dcitedecorators to reference relevant papers by DOI (example)Tip: Install
pre-commithooks to auto-check types and linting before every commit: