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materialsproject
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emmet
Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Provenance created_at fix
#946
munrojm
closed
4 months ago
1
Add magnetic_moments field to `InputDoc`
#945
mattmcdermott
closed
4 months ago
1
Fix JSON serialization of `ValueEnum`s
#944
Andrew-S-Rosen
closed
4 months ago
9
Automated dependency upgrades
#943
tschaume
closed
4 months ago
1
Automated dependency upgrades
#942
tschaume
closed
4 months ago
0
Temp endpoint removal
#941
munrojm
closed
4 months ago
1
Automated dependency upgrades
#940
tschaume
closed
4 months ago
1
Fixed TaskDoc for vasp_ml MD calculations.
#939
davidwaroquiers
closed
4 months ago
1
Automated dependency upgrades
#938
tschaume
closed
4 months ago
0
Correct typing of TaskDoc.transformations field
#937
esoteric-ephemera
closed
4 months ago
3
Small key endpoint related bug fixes
#936
munrojm
closed
4 months ago
1
Remove single ID endpoints
#935
munrojm
closed
4 months ago
1
Automated dependency upgrades
#934
tschaume
closed
4 months ago
0
Q-Chem Bug: There should not be a check on supported basis sets and functionals
#933
Andrew-S-Rosen
closed
3 months ago
15
Resolving Issues #929 and #930
#932
rdguha1995
closed
5 months ago
2
Automated dependency upgrades
#931
tschaume
closed
4 months ago
1
Bug: Q-Chem's `TaskDoc.from_directory` does not properly parse enthalpy or entropy (or frequency modes)
#930
Andrew-S-Rosen
closed
5 months ago
0
Bug: Q-Chem's `TaskDoc.from_directory` does not work with a custom directory
#929
Andrew-S-Rosen
closed
5 months ago
0
Allow ULID for MPIDS
#928
jmmshn
closed
5 months ago
1
Automated dependency upgrades
#927
tschaume
closed
5 months ago
1
[WIP] Large structural changes to MPcules
#926
espottesmith
opened
5 months ago
1
added store_onsite_density_matrices option issue atomate2 #671
#925
JonathanSchmidt1
closed
4 months ago
3
Remove 'model_' from ML doc field names
#924
tsmathis
closed
5 months ago
2
Automated dependency upgrades
#923
tschaume
closed
5 months ago
1
Minor patch to electrode
#922
jmmshn
closed
5 months ago
1
Automated dependency upgrades
#921
tschaume
closed
5 months ago
1
Automated dependency upgrades
#920
tschaume
closed
6 months ago
0
Serialzation issues with ValueEnum
#919
jmmshn
closed
5 months ago
1
Automated dependency upgrades
#918
tschaume
closed
6 months ago
1
Replace `emmet.core.utils.ValueEnum` with std lib `enum.StrEnum`
#917
janosh
closed
2 months ago
3
Fix `matcalc.util->utils` module rename
#916
janosh
closed
6 months ago
0
Automated dependency upgrades
#915
tschaume
closed
6 months ago
1
Bug: The `.as_dict()` method on `CrystalSystem` is not Monty compatible
#914
Andrew-S-Rosen
opened
6 months ago
6
Tweaks in TaskDoc.From_directory for handling chem directories coming from automata and also from manual qchem calculations
#913
rdguha1995
closed
5 months ago
0
Automated dependency upgrades
#912
tschaume
closed
6 months ago
1
Automated dependency upgrades
#911
tschaume
closed
7 months ago
0
Small speed related changes
#910
munrojm
closed
7 months ago
1
Transition wildcard chemsys queries to comp reduced
#909
munrojm
closed
7 months ago
1
Automated dependency upgrades
#908
tschaume
closed
7 months ago
1
Add Raman spectral information to vibration documents
#907
espottesmith
closed
5 months ago
2
Fix summary hint scheme for excluding elements
#906
munrojm
closed
7 months ago
1
Ensure RunType enum variants are case insensitive
#905
munrojm
closed
7 months ago
1
Automated dependency upgrades
#904
tschaume
closed
7 months ago
1
Handle data license
#903
munrojm
closed
7 months ago
1
Remove all sort parameters
#902
munrojm
closed
7 months ago
1
Further triage and validation fixes
#901
esoteric-ephemera
closed
7 months ago
0
Automated dependency upgrades
#900
tschaume
closed
7 months ago
1
Fix hint scheme bug
#899
munrojm
closed
7 months ago
0
Automated dependency upgrades
#898
tschaume
closed
7 months ago
0
Add triaging to emmet core and cli
#897
esoteric-ephemera
closed
7 months ago
0
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