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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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`PhononMaker` add options to `calculate_pdos` and save force constants to file
#1008
chouyoudou
closed
3 days ago
6
[WIP] Add NEB, ApproxNEB jobs / workflows
#1007
esoteric-ephemera
opened
1 month ago
0
[WIP] Fix bump phonopy
#1006
naik-aakash
opened
1 month ago
4
Fix aims phonon flow test
#1005
tpurcell90
closed
1 month ago
0
Allow energy minimization maker to report energies
#1004
orionarcher
closed
1 month ago
1
BUG:Species file for xx not found
#1003
TDKOLI
closed
1 month ago
6
`ValueEnum` conflict between emmet and jobflow
#1002
gpetretto
opened
1 month ago
6
Bump lobsterpy from 0.4.5 to 0.4.9
#1001
dependabot[bot]
closed
1 month ago
12
Bump torchdata from 0.7.1 to 0.8.0
#1000
dependabot[bot]
opened
1 month ago
1
Feat: Add DeepMD MLFF support
#999
MoseyQAQ
opened
1 month ago
13
Should we enable pre-commit CI?
#998
Andrew-S-Rosen
closed
1 month ago
7
Allow `MatPesStaticFlowMaker(static2=None)`
#997
janosh
closed
3 days ago
4
Fix `prev_dir` behavior in input set generator of `MPGGAStaticMaker`
#996
Andrew-S-Rosen
closed
1 month ago
5
BUG: INCAR parameter inheritance with `prev_dir` has changed for `MPGGAStaticMaker`
#995
Andrew-S-Rosen
closed
1 month ago
6
BUG: Code coverage badge is wrong
#994
Andrew-S-Rosen
closed
1 month ago
1
Excise openff dependency from OpenMM testing
#993
orionarcher
closed
1 month ago
2
Bump min supported Python to 3.10
#992
janosh
closed
1 month ago
2
Bump pydantic from 2.9.1 to 2.9.2
#991
dependabot[bot]
closed
1 month ago
1
Bump chgnet from 0.3.8 to 0.4.0
#990
dependabot[bot]
closed
1 month ago
0
Bump pymatgen from 2024.6.10 to 2024.9.17.1
#989
dependabot[bot]
closed
1 month ago
1
Remove emmet `==` pin in `pyproject.toml` and update version in `strict`
#988
Andrew-S-Rosen
closed
1 month ago
0
BUG: elastic stress tensor instability
#987
chtchelkatchev
opened
2 months ago
6
[WIP] bump phonopy version
#986
naik-aakash
closed
1 month ago
0
Use `pytest-split` to parallelize across 3 runners and speedup CI
#985
esoteric-ephemera
closed
1 month ago
1
Fix dependency issue #960
#984
chiang-yuan
closed
2 months ago
0
Bump mp-api from 0.42.1 to 0.42.2
#983
dependabot[bot]
closed
2 months ago
0
Bump sevenn from 0.9.3 to 0.9.3.post1
#982
dependabot[bot]
closed
2 months ago
1
Bump pydantic-settings from 2.3.4 to 2.5.2
#981
dependabot[bot]
closed
2 months ago
0
Bump phonopy from 2.27.0 to 2.28.0
#980
dependabot[bot]
opened
2 months ago
1
Bump pymatgen from 2024.6.10 to 2024.9.10
#979
dependabot[bot]
closed
1 month ago
1
Bump pytest from 8.3.2 to 8.3.3
#978
dependabot[bot]
closed
2 months ago
0
Bump pydantic from 2.9.0 to 2.9.1
#977
dependabot[bot]
closed
2 months ago
0
Atomate2 jz pheasy_phonon
#976
leslie-zheng
opened
2 months ago
12
Restructuring JDFTXOutfile's inheritance
#975
benrich37
closed
2 months ago
1
Io testchecks
#974
benrich37
closed
2 months ago
1
Jdft sets
#973
soge8904
closed
2 months ago
1
Bump pydantic from 2.8.2 to 2.9.0
#972
dependabot[bot]
closed
2 months ago
0
Bump torch from 2.2.1 to 2.4.1
#971
dependabot[bot]
closed
1 month ago
1
Remove emmet-core pin
#970
Andrew-S-Rosen
closed
2 months ago
0
Custodian handlers switched off by default for certain VASP workflows?
#968
JaGeo
opened
2 months ago
0
Typo `mb_velocity_seed`
#967
chiang-yuan
closed
2 months ago
2
Bump ipython from 8.26.0 to 8.27.0
#966
dependabot[bot]
closed
2 months ago
0
BUG: Reference to deprecated pymatgen.analysis.defects
#965
benrich37
opened
2 months ago
2
Bump phonopy from 2.26.7 to 2.27.0
#964
dependabot[bot]
closed
2 months ago
0
Bump mp-api from 0.41.2 to 0.42.1
#963
dependabot[bot]
closed
2 months ago
0
WIP: New Lobster workflow with additional speedup due to two subsequent Lobster runs
#962
JaGeo
opened
2 months ago
0
store_volumetric_data does not work
#961
yuan-gist
closed
2 months ago
0
Feature Request: Remove pin to `emmet-core==0.82.2`
#960
Andrew-S-Rosen
closed
1 month ago
0
Issue with VASP_VDW_KERNEL_DIR Setup Not Locating vdw_kernel.bindat File
#959
YuanbinLiu
opened
2 months ago
8
More frequent releases?
#958
JaGeo
closed
2 months ago
3
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