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aiidateam
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aiida-sssp-workflow
sssp verification workflows
MIT License
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Using cold smearing for convergence test
#244
unkcpz
closed
1 week ago
0
No Nitrides for lanthanides anymore drop the _N_ECUT
#243
unkcpz
closed
1 week ago
0
revised number of rows in eos precision plot
#242
jingslaw
closed
1 week ago
0
Bump the gha-dependencies group with 7 updates
#241
dependabot[bot]
opened
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#240
pre-commit-ci[bot]
opened
4 months ago
0
[pre-commit.ci] pre-commit autoupdate
#239
pre-commit-ci[bot]
closed
5 months ago
0
Refactoring on the running and tidy up the repo
#238
unkcpz
closed
4 months ago
0
Update opsp protocol
#237
unkcpz
closed
10 months ago
0
Fea/xx/analyze on element very
#236
unkcpz
closed
10 months ago
0
Add CLI for analyze element result in a bar figure
#235
unkcpz
closed
12 months ago
0
Customize oxygen pseudo supported
#234
unkcpz
closed
1 year ago
0
Use stable version of docker image 2.4.1
#233
unkcpz
closed
1 year ago
0
Using mkdocs for doc
#232
unkcpz
closed
1 year ago
0
Using mkdocs for doc
#231
unkcpz
closed
1 year ago
0
Add plugin specific docker image
#230
unkcpz
closed
1 year ago
0
Add handler for out of memory error
#229
unkcpz
closed
1 year ago
0
Fix/209/dump convergence with healthy check
#228
unkcpz
closed
1 year ago
0
Allow to pass configurations to measure workflow
#227
unkcpz
closed
1 year ago
0
Deal with failed MetricWorkChain for EOS analysis
#226
unkcpz
closed
1 year ago
0
Precision measure confs
#225
unkcpz
closed
1 year ago
0
Don't show criteria and cutoff_control if it is no convergence
#224
unkcpz
closed
1 year ago
0
Fix issue that exit code of ERROR_METRIC_WORKCHAIN_NOT_FINISHED_OK is not valid
#223
unkcpz
closed
1 year ago
0
Using delta per atom for delta convergence
#222
unkcpz
closed
1 year ago
0
Caching control is more sephesticate
#221
unkcpz
closed
1 year ago
0
Correct phonon frequencies helper index
#220
unkcpz
closed
1 year ago
0
Pre commit fix black
#219
unkcpz
closed
1 year ago
0
CLI: configuration can pass to measure to run on specific configuration
#218
unkcpz
closed
1 year ago
1
Rename electron_conv_thro to per_atom and use it to properly set conv_thr
#217
unkcpz
closed
1 year ago
0
Experiment and confirmation for turn on the magnitization in convergence workflow
#216
unkcpz
closed
1 year ago
0
electron_conv_thr to thr per atom to align with acwf
#215
unkcpz
closed
1 year ago
0
Measure precision workflow accept ecutwfc/ecutrho as inputs
#214
unkcpz
closed
1 year ago
0
Measure metric polish
#213
unkcpz
closed
1 year ago
0
Measure metric polish
#212
unkcpz
closed
1 year ago
0
Fix/bands num increase
#211
unkcpz
closed
1 year ago
0
Rename the class name with "Pseudo" as prefix
#210
unkcpz
closed
1 year ago
2
CLI: provide command to dump visualized result
#209
unkcpz
closed
1 year ago
1
CLI: don't need to set ph code if no phonon calculation is run
#208
unkcpz
closed
1 year ago
1
Measure workflows get ecut as input and run metric on it
#207
unkcpz
closed
1 year ago
2
Record a list of invalid caching node and bring it back
#206
unkcpz
closed
1 year ago
0
Bands convergence workflow the band run turn caching off, which is wrong
#205
unkcpz
closed
1 year ago
0
Caching issue the pwcalculation is clean before phonon_frequencies finished
#204
unkcpz
closed
1 year ago
2
Improve caching logging and use Diamond as default convergence configuration
#203
unkcpz
closed
1 year ago
0
Unify mixing_beta to 0.4 in all place to simplify the workflows
#202
unkcpz
closed
1 year ago
1
Smart caching for PH/BANDS
#201
unkcpz
closed
1 year ago
0
Sync with ACWF input
#200
unkcpz
closed
1 year ago
0
Rename measure precision
#199
unkcpz
closed
1 year ago
0
New mapping configuration
#198
unkcpz
closed
1 year ago
0
New mapping configuration
#197
unkcpz
closed
1 year ago
0
Support testing convergence on diffirent configuration
#196
unkcpz
closed
1 year ago
0
The configuration in convergence workflow can be set dynamically in CLI
#195
unkcpz
closed
1 year ago
0
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