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aiidateam
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aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
https://aiida-common-workflows.readthedocs.io
MIT License
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documentation should mention how to install the software
#290
ltalirz
closed
8 months ago
3
Return non-zero exit code when `aiida-common-workflows launch` workflow fails
#289
chrisjsewell
closed
1 year ago
0
WIP: Protocol modifications for VASP to comply with requirements of ACWF study
#288
espenfl
closed
1 year ago
9
Abinit ACWF updates
#287
azadoks
closed
1 year ago
5
cp2k: pull original structure for ref_cell generation
#286
dev-zero
closed
1 year ago
1
Unable to install with Python 3.10 due to pymatgen
#285
dev-zero
closed
9 months ago
2
cp2k: add cell_ref generation based on protocol and ref workchain
#284
dev-zero
closed
2 years ago
1
QE: Add `verification-pbe-v1` protocol
#283
mbercx
closed
1 year ago
8
`quantum_espresso`: Fix stress units
#282
mbercx
closed
2 years ago
3
EoS workchain: return results also when calculation at some volumes fail
#281
bosonie
opened
2 years ago
0
Add licence file
#280
bosonie
closed
2 years ago
0
Allow for library specific FFT lengths
#279
mkrack
closed
2 years ago
1
Add protocol for TZV2P-GTH-PBE
#278
mkrack
closed
2 years ago
0
Drop tight EPS_PGF_ORB
#277
mkrack
closed
2 years ago
0
Fix BigDFT new logo in image
#276
giovannipizzi
closed
2 years ago
0
Sync EPS_SCF in OUTER_SCF
#275
mkrack
closed
2 years ago
0
CP2K protocol revisions
#274
mkrack
closed
2 years ago
0
CP2K protocol revision
#273
mkrack
closed
2 years ago
0
Missing license
#272
giovannipizzi
closed
2 years ago
0
rename command-line executable to `acwf`?
#271
giovannipizzi
closed
1 year ago
1
Adding some references to ACWF as an acronym
#270
giovannipizzi
closed
2 years ago
0
CASTEP protocol revision
#269
zhubonan
closed
2 years ago
4
Entry points should be assigned to "extractors" functions
#268
bosonie
opened
2 years ago
0
Update siesta impl
#267
bosonie
closed
2 years ago
3
Wrong units of stress for SIESTA
#266
bosonie
closed
2 years ago
0
Adjustments to the protocols/generator for `Fleur` code
#265
janssenhenning
closed
2 years ago
6
Name of the protocol for the verification study
#264
bosonie
closed
1 year ago
1
Cp2k: protocols revision
#263
yakutovicha
closed
1 year ago
1
Wrong units of stress (for QE)
#262
giovannipizzi
closed
2 years ago
0
Feature/relax code agn wc
#261
bosonie
opened
2 years ago
1
Feature/relax wc
#260
bosonie
closed
2 years ago
0
Implement CommonBandsWorkChain for FLEUR
#259
janssenhenning
opened
2 years ago
1
Implement CommonBandsWorkChain for CASTEP
#258
zhubonan
opened
2 years ago
0
Implement common bands work chain for Quantum ESPRESSO
#257
mbercx
opened
2 years ago
3
Common Force Sets workflow
#256
bastonero
closed
1 year ago
5
Add the `fermi_energy` as output of the `CommonBandsWorkChain`
#255
bosonie
closed
2 years ago
0
Feature/relax and bands wc
#254
bosonie
opened
2 years ago
8
Three bugs sorted
#253
bosonie
closed
2 years ago
0
Introduce implementation of common interface for bands calculations
#252
bosonie
closed
2 years ago
2
Add new `UNKNOWN` type to `ElectronicType`
#251
sphuber
closed
2 years ago
0
Add new `UNKNOWN` type to `ElectronicType`
#250
sphuber
closed
2 years ago
0
Update pre-commit
#249
sphuber
closed
2 years ago
0
`InputGenerator`: ensure the `_spec` attribute is subclass specific
#248
sphuber
closed
2 years ago
0
`InputGenerator.spec` does not distinguish between the base class and subclasses??
#247
bosonie
closed
2 years ago
0
Introduce the serialization of inputs of `get_builder`
#246
bosonie
closed
2 years ago
0
`EquationOfStateWorkChain`: fix `reference_workchain` use
#245
mbercx
closed
3 years ago
0
Common EOS work chain excepts with new input generators
#244
mbercx
closed
3 years ago
1
Prevent to deep-copy nodes that have been stored. Fixes #241
#243
bosonie
closed
3 years ago
6
Feature/alternative bands wc
#242
bosonie
closed
2 years ago
15
Why `copy.deepcopy` the arguments of `get_builder`
#241
bosonie
closed
3 years ago
6
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