Small fix in get_random_packed_structure #2
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orionarcher wants to merge 7 commits intoBryantLi-BLI:feature/mpmorphfrom
Open
Small fix in get_random_packed_structure #2orionarcher wants to merge 7 commits intoBryantLi-BLI:feature/mpmorphfrom
get_random_packed_structure #2orionarcher wants to merge 7 commits intoBryantLi-BLI:feature/mpmorphfrom
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* Excise openff dependency from openmm testing * Remove commmented out code * Update src/atomate2/openmm/jobs/base.py Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com> * Respond to Yanosh PR and fix type of OpenMM Flow * Fix typo, lint * Add dataclass tag where needed --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
…aterialsproject#996) * Fix `prev_dir` behavior in `MPGGAStaticMaker` * Set `inherit_incar=False` throughout MP jobs. * Add a test * add assert maker.input_set_generator.inherit_incar is False to all MP job tests --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
* move ase tests to separate test run, use pytest-split on rest of tests, 3 runs per linux version * add test durations for split * update test split, run notebook test as separate test, update test time * move jupyter notebook test into ase * tweak some clean_dir to tmp_dir to prevent unncessary test file creation * reduce to 4 splits * go back to 3 splits * try to get better ci timing estimate per @janosh's suggestion * fix test split cmd * revert pytest split change for separate pr * sync with ase branch and add test split logic / times * tweak wf * change pytest split algo, see if 5 splits works better for balancing * change to 3 splits * change gruneisen test for time use - just make phonon maker cheaper * add ase to phonon supported codes, enforce string literal in BasePhononMaker * update timing for gruneisen * try to fix ci test wf * ci test wf * merge conflict fixes, try reorg tests * pcmt, other tweaks * remove lingering ase frechet filter remarks --------- Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
…s, I was having issues running get_random_packed_structure as a job. The composition was at some point being converted to a dict and never converted back to a composition.
Collaborator
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Thanks @orionarcher, will merge this in. Just to check, is the |
Author
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Let me check. I think I'm still having some trouble with deserialization, so let's hold off on merging until it's sorted. I'll post an update later. |
| @@ -315,6 +317,8 @@ def get_random_packed_structure( | |||
| ) | |||
| if isinstance(composition, str): | |||
Collaborator
There was a problem hiding this comment.
I would probably just change these following lines to:
if isinstance(composition, (str,dict)):
composition = Composition(composition)
Author
There was a problem hiding this comment.
Agreed, that's much cleaner.
…1004) * Make energy minimization reporter report a state file when it runs. This allows us to see energies of minimized configuration. * Only report energy minimization state if state_interval > 0
Collaborator
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Hey @orionarcher not sure what's happening with the git versioning but is it OK if I just make this change and tag you on it? |
Author
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Yeah just do that! Was going to suggest it myself. The deserialization issue was due to something else so you are good to change. |
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@BryantLi-BLI @esoteric-ephemera
I was having issues when running
get_random_packed_structureas a job. The composition was at some point being converted to a dict and never converted back to a composition. This fixed it for me.The small reformat is because my linter triggered.