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aiidateam
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aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
https://aiida-cp2k.readthedocs.io/en/latest/
MIT License
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Support restart from `The maximum number of optimization steps reached.`
#219
superstar54
opened
1 week ago
0
added sorting of trajectories according to stepid
#218
cpignedoli
opened
3 weeks ago
0
[pre-commit.ci] pre-commit autoupdate
#217
pre-commit-ci[bot]
opened
3 months ago
0
use kind_name as element tag in the xyz file
#216
superstar54
opened
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#215
pre-commit-ci[bot]
closed
6 months ago
0
Workchain restart tests are very brittle
#214
oschuett
opened
6 months ago
3
Allow specifying different AiiDA base image
#213
yakutovicha
closed
6 months ago
0
fix bug in creation of trajectory
#212
cpignedoli
closed
6 months ago
0
bug fix due to aiida-core version
#211
cpignedoli
closed
6 months ago
0
Working on Dockerfile and testing
#210
yakutovicha
closed
6 months ago
0
Implement output trajectory merge in Cp2kBaseWorkChain
#209
yakutovicha
closed
6 months ago
0
Lumo index not matching initial number of electrons in spin channel 1/2
#208
cpignedoli
opened
7 months ago
0
Implement support for the `REFTRAJ` simpulation
#207
cpignedoli
closed
7 months ago
0
Implement trajectory parser, provide example of MD simulations.
#206
yakutovicha
closed
7 months ago
0
Fix: retrieve the last structure even if the calculation has failed.
#205
yakutovicha
closed
8 months ago
0
[pre-commit.ci] pre-commit autoupdate
#204
pre-commit-ci[bot]
closed
6 months ago
0
Example base workflow for geometry optimization: reduce runtime
#203
yakutovicha
closed
9 months ago
0
Let SCF iteration converge for this test, because an SCF convergence …
#202
mkrack
closed
9 months ago
4
Improve restart handler
#201
cpignedoli
opened
11 months ago
0
Update pre-commit config quarterly
#200
yakutovicha
closed
12 months ago
0
[pre-commit.ci] pre-commit autoupdate
#199
pre-commit-ci[bot]
closed
12 months ago
0
[pre-commit.ci] pre-commit autoupdate
#198
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#197
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#196
pre-commit-ci[bot]
closed
1 year ago
0
Allow UPF pseudos input.
#195
yakutovicha
closed
1 year ago
0
Add `UpfData` input namespace
#194
yakutovicha
opened
1 year ago
0
Remove the pylint warning disablings
#193
yakutovicha
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#192
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#191
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#190
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#189
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#188
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#187
pre-commit-ci[bot]
closed
1 year ago
0
[pre-commit.ci] pre-commit autoupdate
#186
pre-commit-ci[bot]
closed
1 year ago
0
Fix pre-commit config
#185
yakutovicha
closed
1 year ago
0
Update output parser, improve tests.
#184
yakutovicha
closed
1 year ago
0
Increase time limit of slow tests
#183
oschuett
closed
1 year ago
1
Wrong assumption for LUMO
#182
cpignedoli
opened
1 year ago
0
Update tests to new aiida's fixtures.
#181
yakutovicha
closed
1 year ago
0
Dashboard test is failing since release of aiida-core 2.2.0
#180
oschuett
closed
1 year ago
2
Adding a extra condition to restart_incomplete_calcution
#179
AndresOrtegaGuerrero
closed
1 year ago
2
Adding new exit code(501), Max optimization steps reached
#178
AndresOrtegaGuerrero
closed
1 year ago
0
Update badges.
#177
yakutovicha
closed
1 year ago
0
BaseRestartWorkChain: `remove resubmit_unconverged_geometry` handler.
#176
yakutovicha
closed
1 year ago
0
Get rid of the deprecated `resubmit_unconverged_geometry` handler from the `Cp2kBaseWorkChain`.
#175
yakutovicha
closed
1 year ago
0
The `restart_incomplete_calculation` runs only one time
#174
yakutovicha
opened
1 year ago
0
Update badges
#173
yakutovicha
closed
1 year ago
0
Migrate to AiiDA 2.x
#172
yakutovicha
closed
1 year ago
0
Aiida migrations aiida-upgrade (automation tool)
#171
AndresOrtegaGuerrero
closed
1 year ago
1
Install cp2k from conda
#170
yakutovicha
closed
6 months ago
1
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