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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
52
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Devops: Exclude CP2K protocol YAML from format hook
#338
sphuber
closed
7 months ago
1
Devops: Fix the ReadTheDocs build
#337
sphuber
closed
7 months ago
0
Recently added YAML formatter leads to crash with cp2k
#336
bosonie
closed
7 months ago
0
Use `ProcessBuilder._merge` instead of `ProcessBuilder._update`
#335
sphuber
closed
7 months ago
0
Tests: Add test to guarantee CLI is reachable
#334
sphuber
closed
7 months ago
0
Dependencies: Make installing plugin packages optional
#333
sphuber
closed
7 months ago
7
Allow user to choose which code plugin package to install
#332
sphuber
closed
7 months ago
1
Devops: Add a YAML and TOML formatter
#331
sphuber
closed
7 months ago
0
Devops: Update the pre-commit hooks
#330
sphuber
closed
7 months ago
0
Devops: Move the source directory into `src/`
#329
sphuber
closed
7 months ago
0
Dependencies: Update requirements pre-commit
#328
sphuber
closed
7 months ago
0
Dependencies: Add support for Python 3.10, 3.11 and 3.12
#327
sphuber
closed
7 months ago
0
Dependencies: Switch to using `ruff` for linting and formatting
#326
sphuber
closed
7 months ago
0
Dependencies: Restrict dependency version requirements
#325
sphuber
closed
7 months ago
0
Dependencies: Drop support for Python 3.8
#324
sphuber
closed
7 months ago
0
Fix typos of aiida.plugins
#323
linuxrider
closed
8 months ago
0
Mention Nat Rev Phys paper in README
#322
giovannipizzi
closed
8 months ago
0
Change the name of the verification protocol in same parts of the code.
#321
bosonie
closed
1 year ago
1
PBE, not pbe in verification protocol.
#320
bosonie
closed
1 year ago
0
Update CI workflow and add CD workflow
#319
sphuber
closed
1 year ago
4
Ping version of aiida-pseudo to 0.6.5
#318
bosonie
closed
1 year ago
0
Verifiction protocol sirius cli
#317
bosonie
closed
1 year ago
0
🔧 Pin `abipy` version
#316
mbercx
closed
1 year ago
1
Add verification-PBE-v1 as accepted protocol in CLI
#315
bosonie
closed
1 year ago
0
Wien2k implementation
#314
sphuber
closed
1 year ago
14
Wien2k implementation
#313
rubel75
closed
1 year ago
3
SIRIUS-CP2K protocol and workchain
#312
hmhoseini
closed
1 year ago
26
CLI does not allow selection of some protocols
#311
bosonie
closed
1 year ago
2
Update bigdft code
#310
ljbeal
closed
1 year ago
6
Abinit validation protocol
#309
azadoks
closed
1 year ago
7
Finalize the siesta protocol for verification study
#308
bosonie
closed
1 year ago
1
`Workflows`: Born effective charges and dielectric tensors
#307
bastonero
opened
1 year ago
0
`Workflows`: harmonic phonons via finite differences
#306
bastonero
opened
1 year ago
3
Make a release compatible with `verification-PBE-v1` study
#305
mbercx
closed
1 year ago
10
Dependencies: Use optional dependencies for the plugin packages?
#304
mbercx
closed
1 year ago
2
Update VASP part to comply with ACWF study
#303
espenfl
closed
1 year ago
14
Include PseudoDojo protocols for CASTEP
#302
zhubonan
opened
1 year ago
0
GPAW ACWF
#301
sudarshanv01
closed
1 year ago
5
Make a release compatible with `aiida-core~=2.0`
#300
sphuber
closed
7 months ago
9
Dependencies: Update requirement `aiida-core~=2.1`
#299
sphuber
closed
7 months ago
4
CLI: Call `sys.exit` for launch command if process fails
#298
sphuber
closed
1 year ago
0
CLI: Add entry point for CLI as `acwf`
#297
sphuber
closed
1 year ago
0
DevOps: adopt PEP 621 and move build spec to `pyproject.toml`
#296
sphuber
closed
1 year ago
0
Dependencies: Add support for Python 3.10
#295
sphuber
closed
1 year ago
0
DevOps: Fix pre-commit by upgrading `isort==5.12.0`
#294
sphuber
closed
1 year ago
0
CLI: Fix the units of the dissociation curve plot
#293
sphuber
closed
1 year ago
0
README: Add team members
#292
mbercx
closed
1 year ago
0
cli lacks way to select `metadata.options` inputs
#291
ltalirz
opened
1 year ago
0
documentation should mention how to install the software
#290
ltalirz
closed
7 months ago
3
Return non-zero exit code when `aiida-common-workflows launch` workflow fails
#289
chrisjsewell
closed
1 year ago
0
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