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

Jump to bottom

[Bug]: replace deprecated ExpCellFilter #274

Closed
1 of 4 tasks
janosh opened this issue Jun 21, 2024 · 2 comments
Closed
1 of 4 tasks

[Bug]: replace deprecated ExpCellFilter #274

janosh opened this issue Jun 21, 2024 · 2 comments
Labels
bug Something isn't working

Comments

@janosh
Copy link
Collaborator

janosh commented Jun 21, 2024

Email (Optional)

No response

Version

1.1.2

Which OS(es) are you using?

  • MacOS
  • Windows
  • Linux

What happened?

matGL still uses the deprecated ExpCellFilter which incorrectly computes cell gradients, resulting in inferior convergence behavior

matgl/src/matgl/ext/ase.py

Line 19 in eacafa3

from ase.constraints import ExpCellFilter

it should be replaced by FrechetCellFilter which was added 9 months ago. see related chgnet PR CederGroupHub/chgnet#101

Code snippet

No response

Log output

No response

Code of Conduct

  • I agree to follow this project's Code of Conduct
@janosh janosh added the bug Something isn't working label Jun 21, 2024
@kenko911
Copy link
Contributor

Hi @janosh, thank you for reporting the issue, will make a PR soon!

@kenko911
Copy link
Contributor

kenko911 commented Jun 21, 2024 •
edited
Loading

@janosh Done! I set using FrechetCellFilter as default but I also leave an option for users to choose ExpCellFilter for reproducibility.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
2 participants
@janosh @kenko911