Skip to content

Pull requests: materialsproject/atomate2

New pull request New
28 Open 871 Closed
28 Open 871 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
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

Bump mp-api from 0.43.0 to 0.45.0 dependencies Pull requests that update a dependency file
#1092 opened Dec 23, 2024 by dependabot bot Loading…
Bump pydantic from 2.9.2 to 2.10.4 dependencies Pull requests that update a dependency file
#1091 opened Dec 23, 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…
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
ProTip! What’s not been updated in a month: updated:<2024-11-27.