Skip to content

fix atoms.get_dipole_moment() for mace_polar - #1700

Merged
ilyes319 merged 2 commits into
ACEsuit:developfrom
arnon-1:develop
Aug 27, 2026
Merged

fix atoms.get_dipole_moment() for mace_polar#1700
ilyes319 merged 2 commits into
ACEsuit:developfrom
arnon-1:develop

Conversation

@arnon-1

@arnon-1 arnon-1 commented Aug 24, 2026

Copy link
Copy Markdown
Contributor

resolves #1680
If I am not mistaken, the dipoles were calculated already, so what needed to be changed was adding it to the list of implemented properties so that ASE wouldn't error.

Also added a test for certainty and tested the literal script in the issue before and after.

@ilyes319
ilyes319 self-requested a review August 27, 2026 10:16

@ilyes319 ilyes319 left a comment

Copy link
Copy Markdown
Contributor

Choose a reason for hiding this comment

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

lgtm

@ilyes319
ilyes319 merged commit e3d7a43 into ACEsuit:develop Aug 27, 2026
24 of 25 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

atoms.get_dipole_moment() errors for mace_polar

2 participants