Fix MLIP related issues with the benchmark results file #243
Conversation
…from hyperparameter header
… (hyper)params and full for Database type if not defined otherwise
|
@JaGeo my benchmark results file now looks like this if this is ok, I only need to fix some more unit tests now. |
|
This is great. Ready to go if the tests are green! |
|
@JaGeo , I have no idea what the jfr REMOTE_ERROR of the write_benchmark step could cause (the code looks fine to me), but I tried to change my jfr job retry settings and will see what happens, so maybe we can (temporary) fix the issue like that. |
| @@ -393,7 +393,7 @@ def make( | |||
| supercell_matrix_job = reduce_supercell_size_job( | |||
| structure=structure, | |||
| min_length=self.supercell_settings.get("min_length", 12), | |||
| max_length=self.supercell_settings.get("max_length", 25), | |||
| max_length=self.supercell_settings.get("max_length", 20), | |||
There was a problem hiding this comment.
@JaGeo this was why I had so large rattled supercells
There was a problem hiding this comment.
There we set no max_length and I think it takes the fallback value in atomate2? I can't check the atomate2 code now.
There was a problem hiding this comment.
I am confused. I thought we would use matrices for the supercells in both cases. At least, that is what i wanted to implement
There was a problem hiding this comment.
You mean the same matrices? But it was implemented as separate ones. I can make it that it's the same matrix. Maybe in another PR?
There was a problem hiding this comment.
There should be an option to make them the same.
|
Thanks @QuantumChemist :) |
also added the following commit :
because of Merge pull request Misc CI workflow improvements #238 from naik-aakash/combine_workflows · aea4326
TODOs: