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Pull requests: materialsproject/atomate2

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Pull requests list

Bump mp-api from 0.43.0 to 0.44.0 dependencies Pull requests that update a dependency file
#1087 opened Dec 16, 2024 by dependabot bot Loading…
Bump monty from 2024.10.21 to 2024.12.10 dependencies Pull requests that update a dependency file
#1086 opened Dec 16, 2024 by dependabot bot Loading…
Bump pydantic from 2.9.2 to 2.10.3 dependencies Pull requests that update a dependency file
#1082 opened Dec 9, 2024 by dependabot bot Loading…
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…
Auto-update pre-commit hooks dependencies Pull requests that update a dependency file
#1074 opened Dec 1, 2024 by github-actions bot Loading…
Bump mdanalysis from 2.7.0 to 2.8.0 dependencies Pull requests that update a dependency file
#1066 opened Nov 25, 2024 by dependabot bot Loading…
Lattice dynamics workflow using Pheasy
#1063 opened Nov 22, 2024 by hrushikesh-s Loading…
5 tasks
18
[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
Change how electrode flow retrieves charge density data
#1055 opened Nov 12, 2024 by esoteric-ephemera Loading…
7
Generalize download_opls_xml Function
#1054 opened Nov 12, 2024 by shehan807 Loading…
5 tasks
4
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…
1
[WIP] Update LOBSTER output files list
#1044 opened Nov 5, 2024 by naik-aakash • Draft
1 task
5
Single source of truth for optional deps in pyproject.toml dependencies Pull requests that update a dependency file pkg Package health and distribution related stuff
#1036 opened Nov 1, 2024 by janosh Loading…
4
Bump lobsterpy from 0.4.9 to 0.5.0 dependencies Pull requests that update a dependency file
#1029 opened Oct 28, 2024 by dependabot bot Loading…
Add support for template_molecule to allow charged molecules in classical MD workflows
#1023 opened Oct 27, 2024 by orionarcher Loading…
5 tasks done
[WIP] Add NEB, ApproxNEB jobs / workflows
#1007 opened Oct 4, 2024 by esoteric-ephemera Loading…
1
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…
3
GW-BSE calculation with Abinit
#816 opened Apr 23, 2024 by tatha0003 Loading…
22
[WIP] Job execution tutorial
#773 opened Mar 13, 2024 by ml-evs • Draft
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