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Pull requests: materialsproject/atomate2

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Pull requests list

Improve type safety and documentation in powerups modules
#1332 opened Nov 17, 2025 by tomdemeyere Loading…
3 of 5 tasks
1
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…
Update pymongo requirement from <=4.10.1 to <=4.15.4 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1329 opened Nov 17, 2025 by dependabot bot Loading…
Bump matgl from 1.3.0 to 2.0.2 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1328 opened Nov 17, 2025 by dependabot bot Loading…
Bump openmm from 8.4.0 to 8.4.0.post1 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1326 opened Nov 10, 2025 by dependabot bot Loading…
emmet 0.86.1 compatibility
#1325 opened Nov 8, 2025 by esoteric-ephemera Loading…
8
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…
Bump sevenn from 0.10.3 to 0.11.2.post1 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1222 opened Jun 16, 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…
8
Molecule for forcefield
#1127 opened Feb 18, 2025 by yaoyi92 Loading…
5 tasks done
23
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
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
Feat: Add DeepMD MLFF support forcefields Forcefield related md Molecular dynamics
#999 opened Sep 29, 2024 by MoseyQAQ Loading…
1 task done
22
WIP: New Lobster workflow with additional speedup due to two subsequent Lobster runs
#962 opened Aug 24, 2024 by JaGeo • Draft
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