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Description
i'd like to suggest adding a new category: workflow library
. prime examples for this category include
-
quacc
- Github URL: https://github.com/Quantum-Accelerators/quacc
- Category: workflow library
- License: MIT
- Package Managers: pypi:quacc
- maintainers: @Andrew-S-Rosen
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atomate2
- Github URL: https://github.com/materialsproject/atomate2
- Category: workflow library
- License: MIT
- Package Managers: pypi:atomate2
- maintainers: @utf @JaGeo @esoteric-ephemera
both of these packages offer many workflows for running atomistic ML and so fit this collection
torch-sim
is currently listed under Molecular Dynamics
but could also fit in the proposed workflow library
category since it's used to perform relaxations, phonons, mechanical properties, etc.
JaGeo and esoteric-ephemera
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