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Pull requests: materialsproject/atomate2

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Pull requests list

Bump calorine from 3.1 to 3.2 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1288 opened Sep 1, 2025 by dependabot bot Loading…
Bump pymongo from 4.10.1 to 4.14.1 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1283 opened Aug 25, 2025 by dependabot bot Loading…
Bump torch from 2.2.0 to 2.8.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1265 opened Aug 11, 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
Bump chgnet from 0.3.8 to 0.4.0 dependencies Pull requests that update a dependency file python Pull requests that update python code
#1189 opened Apr 28, 2025 by dependabot bot Loading…
[WIP] LAMMPS Flows
#1185 opened Apr 22, 2025 by vir-k01 Loading…
28
MOF workflow
#1163 opened Apr 2, 2025 by tjaffrel Loading…
8
Readd aims magnetism test
#1137 opened Mar 10, 2025 by tpurcell90 Loading…
4 of 5 tasks
11
Molecule for forcefield
#1127 opened Feb 18, 2025 by yaoyi92 Loading…
5 tasks done
23
Auto-update pre-commit hooks dependencies Pull requests that update a dependency file
#1114 opened Feb 1, 2025 by github-actions bot Loading…
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
45
[WIP] Lattice dynamics workflow using hiPhive
#1062 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks done
4
ABINIT DFPT SHG
#1060 opened Nov 19, 2024 by VicTrqt Loading…
10
Bump openmm from 8.1.1 to 8.2.0 dependencies Pull requests that update a dependency file
#1052 opened Nov 11, 2024 by dependabot bot Loading…
2
[WIP] Update LOBSTER output files list
#1044 opened Nov 5, 2024 by naik-aakash • Draft
1 task
5
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
Bump phonopy from 2.27.0 to 2.28.0 dependencies Pull requests that update a dependency file
#980 opened Sep 16, 2024 by dependabot bot Loading…
1
Atomate2 jz pheasy_phonon
#976 opened Sep 13, 2024 by leslie-zheng Loading…
5 tasks done
46
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
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