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Pull requests: materialsproject/atomate2

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Pull requests list

Bump python-ulid from 2.4.0.post0 to 2.5.0
dependencies Pull requests that update a dependency file
#828 opened Apr 29, 2024 by dependabot bot Loading…
Bump pymatgen-analysis-defects from 2024.2.24 to 2024.4.23
dependencies Pull requests that update a dependency file
#827 opened Apr 29, 2024 by dependabot bot Loading…
Bump myst-parser from 2.0.0 to 3.0.1
dependencies Pull requests that update a dependency file
#826 opened Apr 29, 2024 by dependabot bot Loading…
Bump pytest from 8.0.2 to 8.2.0
dependencies Pull requests that update a dependency file
#825 opened Apr 29, 2024 by dependabot bot Loading…
Bump autodoc-pydantic from 2.1.0 to 2.2.0
dependencies Pull requests that update a dependency file
#822 opened Apr 29, 2024 by dependabot bot Loading…
Bump furo from 2024.1.29 to 2024.4.27
dependencies Pull requests that update a dependency file
#821 opened Apr 29, 2024 by dependabot bot Loading…
Bump torch from 2.2.1 to 2.3.0
dependencies Pull requests that update a dependency file
#820 opened Apr 29, 2024 by dependabot bot Loading…
Bump ipython from 8.23.0 to 8.24.0
dependencies Pull requests that update a dependency file
#819 opened Apr 29, 2024 by dependabot bot 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…
Document the option to run LOBSTER with one jobscript only
#811 opened Apr 19, 2024 by JaGeo Loading…
[WIP] feat: GW workflow with VASP
#808 opened Apr 17, 2024 by yanghan234 • Draft
3 tasks
1
Make Fermi Energy Optional for FHI-aims
#793 opened Mar 29, 2024 by tpurcell90 Loading…
5 tasks done
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…
8 of 10 tasks
8
[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…
3
[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
[WIP] Defect: Allow bulk SC calculation to be skipped.
#742 opened Feb 26, 2024 by jmmshn • Draft
10
Update LobsterTaskDoc
#723 opened Feb 16, 2024 by naik-aakash Loading…
8 tasks done
8
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
ProTip! Exclude everything labeled bug with -label:bug.