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Pull requests: materialsproject/atomate2

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Pull requests list

Handling failures in elastic flow
#861 opened May 28, 2024 by gpetretto Loading…
11
Bump pytest from 8.0.2 to 8.2.1 dependencies Pull requests that update a dependency file
#855 opened May 20, 2024 by dependabot bot Loading…
Transition to pymatgen VASP input sets
#854 opened May 16, 2024 by esoteric-ephemera Loading…
27
[WIP] Documentation update
#850 opened May 14, 2024 by AntObi Loading…
5 tasks done
10
Auto-update pre-commit hooks dependencies Pull requests that update a dependency file
#849 opened May 14, 2024 by github-actions bot Loading…
Migrate CI from pip to uv ci Continuous integration dependencies Pull requests that update a dependency file
#831 opened May 3, 2024 by janosh Loading…
[WIP] MPMorph Flows
#818 opened Apr 25, 2024 by BryantLi-BLI Loading…
1
GW calculation with Abinit [WIP]
#816 opened Apr 23, 2024 by tatha0003 Loading…
[WIP] feat: GW workflow with VASP
#808 opened Apr 17, 2024 by yanghan234 • Draft
3 tasks
1
Atomate2 OpenMM integration & broader classical MD framework ecosystem Issues concerning the larger MP ecosystem enhancement Improvements to existing features feature A new feature being added schema pydantic/emmet schemas
#782 opened Mar 20, 2024 by orionarcher Loading…
10 tasks done
9
[WIP] Input set tutorial
#780 opened Mar 19, 2024 by JonathanSchmidt1 Loading…
2
Tutorial for blob storage with test docs Improvements or additions to documentation testing Test all the things
#776 opened Mar 15, 2024 by jmmshn Loading…
4
[WIP] Job execution tutorial
#773 opened Mar 13, 2024 by ml-evs • Draft
Writing tutorial for high level overview of atomate2 concepts.
#757 opened Mar 1, 2024 by QuantumChemist Loading…
7 tasks done
19
[WIP] add draft for gruneisen workflow
#752 opened Feb 27, 2024 by naik-aakash Loading…
3 tasks
6
Defect: Allow bulk SC calculation to be skipped.
#742 opened Feb 26, 2024 by jmmshn Loading…
11
WIP: Vasp ml
#715 opened Feb 12, 2024 by davidwaroquiers Loading…
3 of 5 tasks
4
Fix JobStoreDocument attribute access
#710 opened Feb 9, 2024 by mjwen Loading…
2
[WIP] including VASP surface adsorption flow
#691 opened Jan 26, 2024 by itsduowang Loading…
3 of 5 tasks
3
[WIP] Multi step lattice dynamics workflow using hiPhive
#559 opened Oct 10, 2023 by hrushikesh-s Loading…
3 of 5 tasks
16
[WIP] Defects CP2K
#280 opened Mar 27, 2023 by nwinner Loading…
1
[WIP] Ferroelectric Workflow
#196 opened Nov 2, 2022 by fraricci Loading…
31
[WIP] Added waveder support
#187 opened Oct 30, 2022 by jmmshn • Draft
4
ProTip! Exclude everything labeled bug with -label:bug.