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SMTG-Bham
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doped
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
https://doped.readthedocs.io
MIT License
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modify calc_displacements_ellipsoid
#88
teruya7
closed
3 weeks ago
1
Add `calc_displacements_ellipsoid` function
#87
kavanase
opened
3 weeks ago
10
Add calc_displacements_ellipsoid function
#86
teruya7
closed
3 weeks ago
2
UnicodeDecodeError: 'gbk' codec can't decode byte 0x93 in position 583: illegal multibyte sequence
#85
LiangzhengChou
closed
2 months ago
4
Degeneracy factor for organic-inorganic systems
#84
kavanase
closed
2 months ago
0
Develop
#83
kavanase
closed
2 months ago
1
Regarding selecting a supercell
#82
rushikd27
closed
2 months ago
4
Issue in graphing Intrinsic interstitial defects
#81
Atefeh-Yadegarifard
closed
2 months ago
7
Develop
#80
kavanase
closed
3 months ago
1
How to generate a specific type of defect?
#79
WangSimin123456
closed
3 months ago
0
How to generate a specific type of defect?
#78
WangSimin123456
closed
3 months ago
5
Develop
#77
kavanase
closed
3 months ago
1
Develop
#76
kavanase
closed
3 months ago
1
Guard import of `UserPotcarFunctional` behind an `if TYPE_CHECKING` block
#75
Andrew-S-Rosen
closed
3 months ago
3
Develop
#74
kavanase
closed
3 months ago
1
Feature request: Support versions of spglib above 2.0.2
#73
Andrew-S-Rosen
closed
3 months ago
4
Bump the python-packages group with 2 updates
#72
dependabot[bot]
closed
4 months ago
2
Bump the python-packages group with 2 updates
#71
dependabot[bot]
closed
4 months ago
2
Bump the python-packages group with 2 updates
#70
dependabot[bot]
closed
4 months ago
2
Develop
#69
kavanase
closed
4 months ago
2
pymatgen API update breaks DefectsGenerator
#68
alikhamze
closed
4 months ago
3
Seeking Assistance with Errors in Example Run
#67
yanjin-tech
closed
4 months ago
3
Make `CalcResults`/eFNV corrections without `vise.yaml`
#66
kavanase
closed
4 months ago
0
Reducing number of substitutions defects
#65
msehabibur
closed
4 months ago
4
Point defect generation in ternary alloy
#64
msehabibur
closed
4 months ago
5
Parsing issues
#63
msehabibur
closed
4 months ago
12
Bump spglib from 2.0.2 to 2.4.0 in the python-packages group
#62
dependabot[bot]
closed
4 months ago
1
Develop
#61
kavanase
closed
5 months ago
0
Extrinsic Competing Phases error
#60
similt
closed
5 months ago
2
Bump the python-packages group with 1 update
#59
dependabot[bot]
closed
5 months ago
2
`doped` `2.4.0`
#58
kavanase
closed
5 months ago
0
error in ExtrinsicCompetingPhases module
#57
similt
closed
5 months ago
2
Add support for dumbbell/split interstitials
#56
seatonullberg
opened
5 months ago
4
JOSS review issues #1
#55
yuan-gist
closed
6 months ago
6
Update `release.yml` to only run when version changes
#54
kavanase
closed
6 months ago
0
Develop
#53
kavanase
closed
6 months ago
1
Develop
#52
kavanase
closed
6 months ago
0
How to use `extrinsic` to generate deuterium/OH/ions defects?
#51
Nour-Aldein2
closed
6 months ago
5
Shallow defect analysis
#50
kavanase
closed
5 months ago
43
Develop
#49
kavanase
closed
7 months ago
1
`doped` 2.3.0
#48
kavanase
closed
7 months ago
1
Shallow defect analysis
#47
adair-nicolson
closed
7 months ago
0
remake dopedxpy-sc-fermi
#46
alexsquires
opened
8 months ago
35
Dopey fermi
#45
alexsquires
closed
8 months ago
0
Multiprocessing slows defect input writing on M1 Mac
#44
utf
closed
7 months ago
7
`doped` `v2.2`
#43
kavanase
closed
9 months ago
1
Fix "facets_wrt_elt_refs" typo preventing plotting formation_energy_table
#42
adair-nicolson
closed
10 months ago
1
`doped` `v2.1`
#41
kavanase
closed
10 months ago
1
`doped` `v2.1`
#40
kavanase
closed
10 months ago
0
totally stuffed it, here are the actual changes
#39
alexsquires
closed
10 months ago
0
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