-
Notifications
You must be signed in to change notification settings - Fork 18
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
Update Quantum Espresso calculator #325
Conversation
Continuing conversations from #321:
In that case, how about having one test that relies on the environment variable and the rest be local-profile-based?
Maybe that's uncceptable, but can we copy the test-pseudopotentials to where the profile points and name it something explicit, e.g. Realistically, it would probably only be developers testing QE locally and I don't mind a file copied (and then deleted?) to where ase config points, because I have a separate just for ase testing. |
…n and github CI test to be consistent
Is #325 (comment) still an issue? I settled on always using the user's default profile (no longer testing passing |
No, I think this is all ready to merge, once the the tests pass. Thanks! |
I'll let you merge in the recent merged PR and we'll see what happens here. |
I'm patching up the test failures, but do we even understand how this branch ended up with minima hopping tests that don't quite match the minima-hopping code? |
… set by minima hopping wfl wrapper
Looks like the CI still isn't seeing the ASE config to get the profile from. Working on it. |
@jungsdao has also contributed some minima hopping modifications in #321, which moved over with the branch. @bernstei , @jungsdao are the minima hopping changes also ok to merge to main? |
It looks good to me :) thanks! |
Are we ready to merge? |
No description provided.