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Pull requests: materialsproject/atomate2

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Pull requests list

forcefields: Standardize MLFF handling and maker naming
#1360 opened Dec 25, 2025 by lan496 Loading…
5 tasks done
Clarify pressure parameter description in qha.py
#1358 opened Dec 23, 2025 by Andrew-S-Rosen Loading…
Bump furo from 2025.9.25 to 2025.12.19 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1355 opened Dec 22, 2025 by dependabot bot Loading…
1
Clean up structure/molecule aliases in ASE / MLFF jobs
#1354 opened Dec 18, 2025 by esoteric-ephemera Loading…
1
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…
4 of 5 tasks
35
Bump torch from 2.2.0 to 2.9.1 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1331 opened Nov 17, 2025 by dependabot bot Loading…
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…
Transformation makers and SQS
#1322 opened Oct 29, 2025 by esoteric-ephemera Loading…
2
Bump chgnet from 0.3.8 to 0.4.2 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1302 opened Sep 29, 2025 by dependabot 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
MOF workflow
#1163 opened Apr 2, 2025 by tjaffrel Loading…
10
Add MACE force field support for OpenMM simulations
#1113 opened Jan 27, 2025 by orionarcher Loading…
5 tasks done
Add MatterSim, Allegro and OCP models (fairchem-core) to ase_calculators enhancement Improvements to existing features forcefields Forcefield related
#1079 opened Dec 7, 2024 by janosh Loading…
2
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
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