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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
…nto ase_version_qe
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? |
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