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materialsproject
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atomate2
atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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Bump lobsterpy from 0.4.5 to 0.4.9
#1001
dependabot[bot]
opened
3 hours ago
0
Bump torchdata from 0.7.1 to 0.8.0
#1000
dependabot[bot]
opened
3 hours ago
0
Feat: Add DeepMD MLFF support
#999
MoseyQAQ
opened
16 hours ago
5
Should we enable pre-commit CI?
#998
Andrew-S-Rosen
closed
14 hours ago
7
Allow `MatPesStaticFlowMaker(static2=None)`
#997
janosh
opened
1 day ago
0
Fix `prev_dir` behavior in input set generator of `MPGGAStaticMaker`
#996
Andrew-S-Rosen
closed
18 hours ago
5
BUG: INCAR parameter inheritance with `prev_dir` has changed for `MPGGAStaticMaker`
#995
Andrew-S-Rosen
closed
18 hours ago
6
BUG: Code coverage badge is wrong
#994
Andrew-S-Rosen
opened
1 day ago
0
Excise openff dependency from OpenMM testing
#993
orionarcher
closed
2 days ago
2
Bump min supported Python to 3.10
#992
janosh
closed
3 days ago
2
Bump pydantic from 2.9.1 to 2.9.2
#991
dependabot[bot]
closed
1 week ago
1
Bump chgnet from 0.3.8 to 0.4.0
#990
dependabot[bot]
opened
1 week ago
0
Bump pymatgen from 2024.6.10 to 2024.9.17.1
#989
dependabot[bot]
opened
1 week ago
0
Remove emmet `==` pin in `pyproject.toml` and update version in `strict`
#988
Andrew-S-Rosen
closed
6 days ago
0
BUG: elastic stress tensor instability
#987
chtchelkatchev
opened
1 week ago
6
[WIP] bump phonopy version
#986
naik-aakash
opened
1 week ago
0
Use `pytest-split` to parallelize across 3 runners and speedup CI
#985
esoteric-ephemera
closed
16 hours ago
1
Fix dependency issue #960
#984
chiang-yuan
closed
1 week ago
0
Bump mp-api from 0.42.1 to 0.42.2
#983
dependabot[bot]
closed
2 weeks ago
0
Bump sevenn from 0.9.3 to 0.9.3.post1
#982
dependabot[bot]
closed
1 week ago
1
Bump pydantic-settings from 2.3.4 to 2.5.2
#981
dependabot[bot]
closed
2 weeks ago
0
Bump phonopy from 2.27.0 to 2.28.0
#980
dependabot[bot]
opened
2 weeks ago
0
Bump pymatgen from 2024.6.10 to 2024.9.10
#979
dependabot[bot]
closed
1 week ago
1
Bump pytest from 8.3.2 to 8.3.3
#978
dependabot[bot]
closed
2 weeks ago
0
Bump pydantic from 2.9.0 to 2.9.1
#977
dependabot[bot]
closed
2 weeks ago
0
Atomate2 jz pheasy_phonon
#976
leslie-zheng
opened
2 weeks ago
12
Restructuring JDFTXOutfile's inheritance
#975
benrich37
closed
2 weeks ago
1
Io testchecks
#974
benrich37
closed
2 weeks ago
1
Jdft sets
#973
soge8904
closed
2 weeks ago
1
Bump pydantic from 2.8.2 to 2.9.0
#972
dependabot[bot]
closed
3 weeks ago
0
Bump torch from 2.2.1 to 2.4.1
#971
dependabot[bot]
opened
3 weeks ago
0
Remove emmet-core pin
#970
Andrew-S-Rosen
closed
3 weeks ago
0
Custodian handlers switched off by default for certain VASP workflows?
#968
JaGeo
opened
3 weeks ago
0
Typo `mb_velocity_seed`
#967
chiang-yuan
closed
3 weeks ago
2
Bump ipython from 8.26.0 to 8.27.0
#966
dependabot[bot]
closed
4 weeks ago
0
BUG: Reference to deprecated pymatgen.analysis.defects
#965
benrich37
opened
1 month ago
2
Bump phonopy from 2.26.7 to 2.27.0
#964
dependabot[bot]
closed
1 month ago
0
Bump mp-api from 0.41.2 to 0.42.1
#963
dependabot[bot]
closed
1 month ago
0
WIP: New Lobster workflow with additional speedup due to two subsequent Lobster runs
#962
JaGeo
opened
1 month ago
0
store_volumetric_data does not work
#961
yuan-gist
closed
1 month ago
0
Feature Request: Remove pin to `emmet-core==0.82.2`
#960
Andrew-S-Rosen
closed
6 days ago
0
Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File
#959
YuanbinLiu
opened
1 month ago
8
More frequent releases?
#958
JaGeo
closed
1 month ago
3
Remove README note about atomate2 mostly being for VASP
#957
Andrew-S-Rosen
closed
1 month ago
0
Fix MPID assignment in electrode workflow
#956
esoteric-ephemera
closed
1 month ago
3
Addition of JDFTx code
#955
cote3804
opened
1 month ago
3
BUG: LobsterSchema needs to be updated
#954
naik-aakash
closed
5 hours ago
1
Bump pymatgen from 2024.6.10 to 2024.8.9
#953
dependabot[bot]
closed
2 weeks ago
1
Bump pyyaml from 6.0.1 to 6.0.2
#952
dependabot[bot]
closed
1 month ago
0
Bump furo from 2024.7.18 to 2024.8.6
#951
dependabot[bot]
closed
1 month ago
0
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