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Pull requests: materialsproject/atomate2

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Pull requests list

Alternative ASE/MLFF batch mode
#1456 opened Apr 7, 2026 by esoteric-ephemera Loading…
4
[WIP] Updated: Lattice dynamics workflow using hiPhive
#1367 opened Jan 2, 2026 by thomasloux Loading…
3 of 8 tasks
7
Faster Phonon Forcefield Workflow By Introducing Batch ASEMakers (especially relevant for remote execution)
#1196 opened May 6, 2025 by naik-aakash Loading…
8
[WIP] LAMMPS Flows
#1185 opened Apr 22, 2025 by vir-k01 Loading…
33
Lattice dynamics workflow using Pheasy
#1063 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks done
78
[WIP] Lattice dynamics workflow using hiPhive
#1062 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks done
5
WIP: New Lobster workflow with additional speedup due to two subsequent Lobster runs
#962 opened Aug 24, 2024 by JaGeo • Draft
GW-BSE calculation with Abinit
#816 opened Apr 23, 2024 by tatha0003 Loading…
25
WIP: Vasp ml
#715 opened Feb 12, 2024 by davidwaroquiers Loading…
3 of 5 tasks
6
[WIP] Defects CP2K
#280 opened Mar 27, 2023 by nwinner Loading…
2
[WIP] Added waveder support
#187 opened Oct 30, 2022 by jmmshn • Draft
5
ProTip! What’s not been updated in a month: updated:<2026-03-08.