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Pull requests: materialsproject/atomate2
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[WIP] Lattice dynamics workflow using hiPhive
#1062
opened Nov 22, 2024 by
hrushikesh-s
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5 tasks done
Change how electrode flow retrieves charge density data
#1055
opened Nov 12, 2024 by
esoteric-ephemera
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Bump openmm from 8.1.1 to 8.2.0
dependencies
Pull requests that update a dependency file
#1052
opened Nov 11, 2024 by
dependabot
bot
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Single source of truth for optional deps in Pull requests that update a dependency file
pkg
Package health and distribution related stuff
pyproject.toml
dependencies
#1036
opened Nov 1, 2024 by
janosh
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Bump lobsterpy from 0.4.9 to 0.5.0
dependencies
Pull requests that update a dependency file
#1029
opened Oct 28, 2024 by
dependabot
bot
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Add support for
template_molecule to allow charged molecules in classical MD workflows
#1023
opened Oct 27, 2024 by
orionarcher
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5 tasks done
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
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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