Skip to content

Pull requests: materialsproject/atomate2

New pull request New
27 Open 1,100 Closed
27 Open 1,100 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Bump torch from 2.2.0 to 2.10.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1375 opened Jan 26, 2026 by dependabot bot Loading…
Bump myst-parser from 4.0.1 to 5.0.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1372 opened Jan 19, 2026 by dependabot bot Loading…
[WIP] Updated: Lattice dynamics workflow using hiPhive
#1367 opened Jan 2, 2026 by thomasloux Loading…
3 of 8 tasks
7
Bump sevenn from 0.10.4 to 0.12.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1352 opened Dec 15, 2025 by dependabot bot Loading…
Bump deepmd-kit from 2.2.11 to 3.1.2 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1350 opened Dec 15, 2025 by dependabot bot Loading…
Bump tensorflow-cpu from 2.16.2 to 2.20.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1345 opened Dec 8, 2025 by dependabot bot Loading…
Bump pytest from 8.4.2 to 9.0.2 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1343 opened Dec 8, 2025 by dependabot bot Loading…
[WIP] Fix relax_maker=None in MagneticOrderingsMaker
#1339 opened Dec 3, 2025 by tawe141 Loading…
5 tasks
3
Add support for Torchsim
#1335 opened Nov 23, 2025 by orionarcher Loading…
5 tasks done
53
Bump pytest from 8.4.2 to 9.0.1 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1330 opened Nov 17, 2025 by dependabot bot Loading…
Auto-update pre-commit hooks dependencies Pull requests that update a dependency file
#1323 opened Nov 1, 2025 by github-actions bot Loading…
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…
31
Add MACE force field support for OpenMM simulations
#1113 opened Jan 27, 2025 by orionarcher Loading…
5 tasks done
Lattice dynamics workflow using Pheasy
#1063 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks
57
[WIP] Lattice dynamics workflow using hiPhive
#1062 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks done
5
ABINIT DFPT SHG
#1060 opened Nov 19, 2024 by VicTrqt Loading…
10
[WIP] Update LOBSTER output files list
#1044 opened Nov 5, 2024 by naik-aakash • Draft
1 task
8
Add support for template_molecule to allow charged molecules in classical MD workflows
#1023 opened Oct 27, 2024 by orionarcher Loading…
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 Loading…
1
WIP: New Lobster workflow with additional speedup due to two subsequent Lobster runs
#962 opened Aug 24, 2024 by JaGeo • Draft
Addition of JDFTx code
#955 opened Aug 13, 2024 by cote3804 Loading…
8
GW-BSE calculation with Abinit
#816 opened Apr 23, 2024 by tatha0003 Loading…
24
[WIP] Job execution tutorial
#773 opened Mar 13, 2024 by ml-evs • Draft
WIP: Vasp ml
#715 opened Feb 12, 2024 by davidwaroquiers Loading…
3 of 5 tasks
6
ProTip! What’s not been updated in a month: updated:<2025-12-28.