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.

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

Turn ForceFieldRelaxMaker._calculator method into calculator property #839

Merged
merged 4 commits into from
May 10, 2024

Conversation

janosh
Copy link
Member

@janosh janosh commented May 10, 2024

closes #838

@janosh janosh added forcefields Forcefield related md Molecular dynamics labels May 10, 2024
@janosh janosh merged commit 6b9d8bb into main May 10, 2024
5 checks passed
@janosh janosh deleted the fix-gh-838 branch May 10, 2024 19:30
esoteric-ephemera pushed a commit to esoteric-ephemera/atomate2 that referenced this pull request May 13, 2024
…erty (materialsproject#839)

* remove contextlib.redirect_stdout(io.StringIO()) from ForceFieldMDMaker

* turn ForceFieldRelaxMaker._calculator method into calculator property

* bump matgl>=1.1.1

* ruff opt into docstring-code-format = true
hrushikesh-s pushed a commit to hrushikesh-s/atomate2 that referenced this pull request Jun 28, 2024
…erty (materialsproject#839)

* remove contextlib.redirect_stdout(io.StringIO()) from ForceFieldMDMaker

* turn ForceFieldRelaxMaker._calculator method into calculator property

* bump matgl>=1.1.1

* ruff opt into docstring-code-format = true
@utf utf added the house-keeping Formatting and code quality tweaks label Aug 20, 2024
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
forcefields Forcefield related house-keeping Formatting and code quality tweaks md Molecular dynamics
Projects
None yet
Development

Successfully merging this pull request may close these issues.

The need for contextlib.redirect_stdout for MLFF MD
2 participants