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Pull requests: materialsproject/atomate2
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Allow custom mace model by specifying "model" in calculator kwargs"
#1017
opened Oct 15, 2024 by
orionarcher
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add calculate_pdos and additionally provide option to save force constants in a file
#1008
opened Oct 6, 2024 by
chouyoudou
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Bump torchdata from 0.7.1 to 0.8.0
dependencies
Pull requests that update a dependency file
#1000
opened Sep 30, 2024 by
dependabot
bot
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Feat: Add DeepMD MLFF support
forcefields
Forcefield related
md
Molecular dynamics
#999
opened Sep 29, 2024 by
MoseyQAQ
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1 task done
Allow Improvements to existing features
vasp
Vienna Ab initio Simulation Package
MatPesStaticFlowMaker(static2=None)
enhancement
#997
opened Sep 28, 2024 by
janosh
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Bump phonopy from 2.27.0 to 2.28.0
dependencies
Pull requests that update a dependency file
#980
opened Sep 16, 2024 by
dependabot
bot
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MPMorph Flows
enhancement
Improvements to existing features
forcefields
Forcefield related
md
Molecular dynamics
#938
opened Jul 30, 2024 by
BryantLi-BLI
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Bump calorine from 2.2.1 to 2.3.1
dependencies
Pull requests that update a dependency file
#934
opened Jul 29, 2024 by
dependabot
bot
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Auto-update pre-commit hooks
dependencies
Pull requests that update a dependency file
#933
opened Jul 28, 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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[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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