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aiidateam
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aiida-sssp-workflow
sssp verification workflows
MIT License
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convergence structure with Oxygen set pseudo of O properly
#194
unkcpz
closed
1 year ago
0
calculation set for base workchain
#193
unkcpz
closed
1 year ago
0
Renew strcuture dataset
#192
unkcpz
closed
1 year ago
0
Use nowf for EOS calculation
#191
unkcpz
closed
1 year ago
0
Fix the pseudo_type comparing issue
#190
unkcpz
closed
1 year ago
0
In accuracy delta and bands measure the pseudo_type is not properly checked
#189
unkcpz
closed
1 year ago
1
use nowf for delta calculations
#188
unkcpz
closed
1 year ago
2
New ae ref avg data
#187
unkcpz
closed
1 year ago
0
Correct bands retrive by scot
#186
unkcpz
closed
1 year ago
0
Add support to verify the At/Ac/Fr/Ra
#185
unkcpz
closed
1 year ago
0
Collect all configurations set for delta calculations to one function
#184
unkcpz
closed
1 year ago
0
Extract command to extract verification results
#183
unkcpz
closed
1 year ago
0
Fix/xx/conf not valid for actinides
#182
unkcpz
closed
1 year ago
0
Actinides strucutures are added and can be verified
#181
unkcpz
closed
1 year ago
0
Rename RARE_EARTH to LANTHANIDE
#180
unkcpz
closed
1 year ago
0
Cli fixes bool issue
#179
unkcpz
closed
1 year ago
0
Bring nu factor calculation in the workflow when the formula in acwf fixed
#178
unkcpz
closed
1 year ago
1
Drop the nu factor calculation for the moment
#177
unkcpz
closed
1 year ago
0
Bands distance calculation using new API
#176
unkcpz
closed
1 year ago
0
Using new API to control caching for process
#175
unkcpz
closed
1 year ago
0
The __version__ is not used
#174
unkcpz
closed
1 year ago
0
CLI: aiida-sssp-workflow launch to run the verification
#173
unkcpz
closed
1 year ago
0
Mig/2.x
#172
unkcpz
closed
1 year ago
0
RAEDMA more
#171
unkcpz
closed
2 years ago
0
ld1 calcjob and parser for sssp app to run pseudo generation
#170
unkcpz
opened
2 years ago
0
Protocol: renew protocol according to Nicola and Flav's suggestion
#169
unkcpz
closed
2 years ago
0
Fix: type hint in _eos need explicitly use typing < 3.9
#168
unkcpz
closed
2 years ago
0
Type hint syntax not support on python 3.8
#167
unkcpz
closed
2 years ago
0
feat: moderate convergence protocol and atomic smearing use mv
#166
unkcpz
closed
2 years ago
1
(Lanthanides only) Increase kpoints distance and using tetrahedro for EOS of all delta calculation.
#165
unkcpz
closed
2 years ago
0
feat: use tetrahedra for Re-N in delta convergence and pressure reference
#164
unkcpz
closed
2 years ago
0
Increase walltime of atomic lanthanides calculation.
#163
unkcpz
closed
2 years ago
0
Set nbnd for RE-O for delta workflows
#162
unkcpz
closed
2 years ago
0
Increase nbands for RE-O otherwise always restart with highest band occupied.
#161
unkcpz
closed
2 years ago
0
Increase walltime of atomic calc for big lanthanides (>Sm)
#160
unkcpz
closed
2 years ago
0
Propagate clean_workchain to evaluation workchain
#159
unkcpz
closed
2 years ago
0
finished not okay calculation need to be sophisticate used as cached node
#158
unkcpz
closed
1 year ago
0
clean_workchain is not propagate to inner sub-workflow
#157
unkcpz
closed
2 years ago
1
Rename O, N reference UPF
#156
unkcpz
closed
2 years ago
0
Regenerate BM fitting reference of TYPICAL configuration
#155
unkcpz
closed
2 years ago
0
The delta reference of Ba is two times of verified result
#154
unkcpz
closed
2 years ago
0
Report when nbands_factor increased
#153
unkcpz
closed
1 year ago
0
pseudo_type return lowcase and compared in if-else
#152
unkcpz
closed
2 years ago
0
_base work chain wrongly check pseudo_type.
#151
unkcpz
closed
2 years ago
0
Clean right after every calcjob done for accuracys
#150
unkcpz
closed
2 years ago
0
More aggresively clean remote folder
#149
unkcpz
closed
2 years ago
0
Use proper structure and pseudos for magnetic typical delta measure
#148
unkcpz
closed
2 years ago
0
delta measure of magnetic elements not properly handled
#147
unkcpz
closed
2 years ago
0
reintrospect clean policy to avoid too many inode on remote
#146
unkcpz
closed
2 years ago
0
limit max number of mpiprocs of atomic evaluation
#145
unkcpz
closed
2 years ago
0
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