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aiidateam
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aiida-wannier90
AiiDA plugin for the Wannier90 code
https://aiida-wannier90.readthedocs.io
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Support Python 3.12, drop 3.8
#123
qiaojunfeng
closed
4 months ago
0
Use fixed number of digits for kpoint coordinates
#122
qiaojunfeng
closed
4 months ago
0
Edit the retrieve_list to include more werr files
#121
jiang-yuha0
closed
8 months ago
1
Fix codecov
#120
qiaojunfeng
closed
1 year ago
1
Lower python version due to readthedocs
#119
qiaojunfeng
closed
1 year ago
1
Support aiida 2.0
#118
qiaojunfeng
closed
1 year ago
1
update to aiida-core v2
#117
chrisjsewell
closed
1 year ago
0
added generate_projections for List and Dict
#116
louisponet
opened
2 years ago
1
Update the build status badge in README.md
#115
qiaojunfeng
closed
3 years ago
1
Add tests for exclude_bands
#114
qiaojunfeng
closed
3 years ago
1
Drop support for python 3.6
#113
qiaojunfeng
closed
3 years ago
1
Add an exit code for bvectors error
#112
qiaojunfeng
closed
3 years ago
1
Also parse initial centres and spreads in the output
#111
qiaojunfeng
closed
3 years ago
1
Fix bug for excluding a single band
#110
qiaojunfeng
closed
3 years ago
1
Check that exclude_bands values are positive.
#109
greschd
closed
3 years ago
1
Move from Travis CI to Github Actions.
#108
greschd
closed
3 years ago
7
Fix 'launch_w90_minimal' example
#107
greschd
opened
3 years ago
0
Make tests compatible with aiida-core v1.4+
#106
greschd
closed
3 years ago
0
Fix typo in checking that there is no input_folder in -pp mode
#105
greschd
closed
3 years ago
4
Set the `invalidates_cache` keyword for certain exit codes.
#104
greschd
closed
4 years ago
0
Add a check to see that the 'all done' message is printed
#103
greschd
opened
4 years ago
1
Define exit codes that should invalidate the cache
#102
greschd
closed
4 years ago
2
Storage of mmn file (and other large files)
#101
greschd
closed
4 years ago
3
Other tools support in wannier90 packge for this plugin.
#100
hongyi-zhao
opened
4 years ago
5
Include a parser for the input file
#99
espenfl
opened
4 years ago
21
Release v2.0.1 in develop
#98
giovannipizzi
closed
4 years ago
1
Release 2.0.1
#97
giovannipizzi
closed
4 years ago
0
Add missing outputs of MinimalW90WorkChain
#96
qiaojunfeng
closed
4 years ago
0
Complain if we couldn't guess the `mp_grid` and it was not set by the user
#95
giovannipizzi
opened
4 years ago
0
Remove python2 support
#94
greschd
closed
4 years ago
0
Remove Python2 support
#93
greschd
closed
4 years ago
1
Merge master in develop after releasing 2.0
#92
giovannipizzi
closed
4 years ago
0
Update documentation
#91
giovannipizzi
closed
4 years ago
0
Use error codes in the parser rather than just outputting human-readable strings
#90
giovannipizzi
opened
4 years ago
3
Release/2.0.0
#89
greschd
closed
4 years ago
2
parse labelinfo.dat to get kpoint labels in band_parser
#88
qiaojunfeng
closed
4 years ago
0
Adding tests for spinor projections
#87
giovannipizzi
closed
4 years ago
0
Use aiida calcjob directive in documentation
#86
greschd
closed
4 years ago
0
Adding test to check how projections are created
#85
giovannipizzi
closed
4 years ago
0
Addition README file to GaAs example
#84
normarivano
closed
4 years ago
0
Remove opening transport in 'prepare_for_submission'
#83
greschd
closed
4 years ago
8
Add parsing of .labelinfo.dat
#82
giovannipizzi
closed
4 years ago
2
Additional test for orbital projections and fixes
#81
normarivano
closed
4 years ago
0
Update list of optional input files
#80
greschd
closed
4 years ago
0
Change logic of retrieved files
#79
greschd
closed
4 years ago
0
Parser key names improvements
#78
normarivano
closed
4 years ago
1
Example of GaAs wannierization workchain (no scdm)
#77
normarivano
closed
4 years ago
0
Mutually exclusive remote_input_folder and local_input_folder
#76
greschd
closed
4 years ago
8
Add missing __all__ in various files
#75
greschd
closed
4 years ago
0
Make dependence on ASE explicit
#74
greschd
closed
4 years ago
0
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