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aiidateam
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aiida-wannier90-workflows
A collection of advanced automated workflows to compute Wannier functions using AiiDA and the Wannier90 code
http://aiida-wannier90-workflows.readthedocs.io/
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Simplify `get_builder_from_protocol` in `ProjwfcBandsWorkChain`
#56
t-reents
opened
2 months ago
3
Add support for PDWF with external projectors
#55
jiang-yuha0
opened
2 months ago
0
Update `handler_overrides` format
#54
jiang-yuha0
closed
2 months ago
0
Fix override errors.
#53
jiang-yuha0
closed
3 months ago
3
Remove deprecated file
#52
qiaojunfeng
closed
3 months ago
3
Test CLA bot for new contributors
#51
qiaojunfeng
closed
3 months ago
2
Remove deprecated file & Test CLA bot
#50
qiaojunfeng
closed
3 months ago
2
Add Contributor License Agreement
#49
qiaojunfeng
closed
4 months ago
0
Update dependency versions
#48
qiaojunfeng
closed
4 months ago
0
Adding the support to start a Wannier90BandsWorkChain from an already computed NSCF.
#47
mikibonacci
closed
4 months ago
0
Bug fix: wrong output bands
#46
jiang-yuha0
closed
2 months ago
1
Allow skipping nscf step
#45
qiaojunfeng
closed
4 months ago
2
Add semicore for `PseudoDojo/0.4/PBEsol/FR/standard/upf`
#44
qiaojunfeng
closed
3 months ago
1
Update the reference files for tests.
#43
jiang-yuha0
closed
4 months ago
0
Update python support and package dependencies.
#42
jiang-yuha0
closed
4 months ago
0
Allow shifting bands plot with different Fermi energies
#41
qiaojunfeng
closed
4 months ago
0
Avoid unnecessary errors when launching `Wannier90OptimizeWorkChain` …
#40
npaulish
closed
9 months ago
0
Clean up README.md & update authorship
#39
qiaojunfeng
closed
9 months ago
0
📚 Fix `autodoc` reference warnings
#38
mbercx
closed
10 months ago
0
♻️ Refactor `Wannier90WorkChain.get_builder_from_protocol()`
#37
mbercx
closed
9 months ago
2
Add full support for PseudoDojo 0.5
#36
qiaojunfeng
closed
9 months ago
0
Enable spin orbit calculation
#35
jiang-yuha0
closed
9 months ago
0
Add support for PseudoDojo v0.5 `standard`/`stringent`
#34
mbercx
closed
9 months ago
3
How to get the hamiltonian
#33
fangrh
opened
10 months ago
1
Fix codecov
#32
qiaojunfeng
closed
10 months ago
0
Various fixes to improve robustness of workchain inputs validation
#31
qiaojunfeng
closed
10 months ago
0
Sinature of "PwCalculation.validate_inputs_base" hass been removed
#30
pzohzs5845
opened
10 months ago
1
bug fix for gaussian weighted band_distance
#29
npaulish
closed
11 months ago
1
Fix CLI plot checkerboard command
#28
qiaojunfeng
closed
11 months ago
1
when computing band_distance allow for gaussian weight distribution around the FL
#27
npaulish
closed
11 months ago
1
Add input for guiding centres
#26
qiaojunfeng
closed
11 months ago
0
Support PseudoDojo v0.5
#25
mbercx
closed
10 months ago
2
Provide support for PseudoDojo v0.5 (standard+stringent)
#24
mbercx
closed
9 months ago
0
Support more workchains in CLI `saveinputs`
#23
qiaojunfeng
closed
1 year ago
1
Fix readthedocs & codecov
#22
qiaojunfeng
closed
1 year ago
1
Fix sphinx docs
#21
qiaojunfeng
closed
1 year ago
1
Use single main branch
#20
qiaojunfeng
closed
1 year ago
1
Merge support-1.x branch
#19
qiaojunfeng
closed
1 year ago
1
Support aiida 2.0
#18
qiaojunfeng
closed
1 year ago
1
Remove deprecated `validate_inputs_base`
#17
mbercx
closed
1 year ago
7
Very generic error message
#16
giovannipizzi
opened
2 years ago
0
Unable to install pip install -e . inside aiida work flow
#15
saransha-443
opened
2 years ago
2
added load_profile()
#14
ahzeeshan
closed
3 years ago
0
No load_profile in example run_automated_wannier.py
#13
ahzeeshan
closed
3 years ago
2
ModuleNotFoundError: No module named 'aiida_wannier90_workflows'
#12
ahzeeshan
closed
3 years ago
1
Made options and settings customizable for every step of the workchain
#11
Crivella
closed
1 year ago
7
workchain for spin-orbit-coupling
#10
qiaojunfeng
opened
3 years ago
6
Questions about 'update_nscf_num_bands'
#9
greschd
closed
4 years ago
2
Do not rely on kpoints validation from aiida-quantumespresso
#8
greschd
opened
4 years ago
0
Make 'parameters' input of 'pw2wannier90' optional.
#7
greschd
closed
2 years ago
0
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