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Pull requests: materialsproject/atomate2

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Pull requests list

Minor docs cleanup
#1047 opened Nov 8, 2024 by esoteric-ephemera Loading…
1
1
[WIP] Update LOBSTER output files list
#1044 opened Nov 5, 2024 by naik-aakash • Draft
1 task
Bump pymatgen from 2024.10.3 to 2024.10.29 dependencies Pull requests that update a dependency file
#1040 opened Nov 4, 2024 by dependabot bot Loading…
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…
3
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…
Bump monty from 2024.7.30 to 2024.10.21 dependencies Pull requests that update a dependency file
#1027 opened Oct 28, 2024 by dependabot bot Loading…
Bump pymatgen-analysis-defects from 2024.7.19 to 2024.10.22 dependencies Pull requests that update a dependency file
#1024 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
add calculate_pdos and additionally provide option to save force constants in a file
#1008 opened Oct 6, 2024 by chouyoudou Loading…
12
[WIP] Add NEB, ApproxNEB jobs / workflows
#1007 opened Oct 4, 2024 by esoteric-ephemera Loading…
[WIP] Fix bump phonopy
#1006 opened Oct 4, 2024 by naik-aakash • Draft
1 task
4
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
21
Allow MatPesStaticFlowMaker(static2=None) enhancement Improvements to existing features vasp Vienna Ab initio Simulation Package
#997 opened Sep 28, 2024 by janosh Loading…
4
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
Auto-update pre-commit hooks dependencies Pull requests that update a dependency file
#933 opened Jul 28, 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…
GW-BSE calculation with Abinit
#816 opened Apr 23, 2024 by tatha0003 Loading…
22
Feat: GW workflow with VASP
#808 opened Apr 17, 2024 by yanghan234 Loading…
2 of 3 tasks
23
[WIP] Job execution tutorial
#773 opened Mar 13, 2024 by ml-evs • Draft
WIP: Vasp ml
#715 opened Feb 12, 2024 by davidwaroquiers Loading…
3 of 5 tasks
6
[WIP] Multi step lattice dynamics workflow using hiPhive
#559 opened Oct 10, 2023 by hrushikesh-s Loading…
3 of 5 tasks
19
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