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Pull requests: materialsproject/atomate2
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Bump emmet-core from 0.82.2 to 0.83.8
dependencies
Pull requests that update a dependency file
#883
opened Jun 10, 2024 by
dependabot
bot
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Bump torch from 2.2.1 to 2.3.1
dependencies
Pull requests that update a dependency file
#880
opened Jun 10, 2024 by
dependabot
bot
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Bump pytest from 8.0.2 to 8.2.2
dependencies
Pull requests that update a dependency file
#878
opened Jun 10, 2024 by
dependabot
bot
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[WIP] Frequency Flattening Optimizer
new wf
PRs with new workflows
qchem
Q-Chem general-purpose electronic structure package
#863
opened Jun 2, 2024 by
rohithsrinivaas
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Auto-update pre-commit hooks
dependencies
Pull requests that update a dependency file
#849
opened May 14, 2024 by
github-actions
bot
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Migrate CI from Continuous integration
dependencies
Pull requests that update a dependency file
pip
to uv
ci
#831
opened May 3, 2024 by
janosh
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Atomate2 OpenMM integration & broader classical MD framework
ecosystem
Issues concerning the larger MP ecosystem
enhancement
Improvements to existing features
feature
A new feature being added
schema
pydantic/emmet schemas
#782
opened Mar 20, 2024 by
orionarcher
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10 tasks done
Tutorial for blob storage with test
docs
Improvements or additions to documentation
testing
Test all the things
#776
opened Mar 15, 2024 by
jmmshn
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Writing tutorial for high level overview of atomate2 concepts.
#757
opened Mar 1, 2024 by
QuantumChemist
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7 tasks done
[WIP] including VASP surface adsorption flow
#691
opened Jan 26, 2024 by
itsduowang
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3 of 5 tasks
[WIP] Multi step lattice dynamics workflow using hiPhive
#559
opened Oct 10, 2023 by
hrushikesh-s
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3 of 5 tasks
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