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

Atomic Simulation Environment (ASE) for interoperability? #1

Open
PaulWAyers opened this issue May 21, 2021 · 2 comments
Open

Atomic Simulation Environment (ASE) for interoperability? #1

PaulWAyers opened this issue May 21, 2021 · 2 comments

Comments

@PaulWAyers
Copy link
Member

We should investigate whether some of our interoperability goals for Gopt can be reached by interfacing with the atomic simulation environment (ASE).
https://wiki.fysik.dtu.dk/ase/

I'm not at all sure whether that's a good strategy, but it might make it easy(ish) to extend beyond the Gaussian, Orca, Psi4 (and PySCF?) workflows we intend to eventually support through IOData.
@PaulWAyers
Copy link
Member Author

In general, PyBerny works with ASE, PySCF, and QCEngine. We should be able to use that to template how we can interoperat ewith these too.
https://github.com/jhrmnn/pyberny

@PaulWAyers
Copy link
Member Author

https://github.com/psi-rking/optking (OptKing) can also be a good template. (It works iwth Psi4 and QCEngine).

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

No branches or pull requests
1 participant
@PaulWAyers