greschd / aiida-optimize

Defines AiiDA workchains that simplify running optimization workflows.

greschd/aiida-optimize Issues

Add genetic algorithm engine
Updated 2 years ago3
Add possibility to select a fractional tollerance instead of the absolute tollerance
Updated 2 years ago1
development status now parsed from `setup.json`
Closed 2 years ago1
`max_iter` argument of `NelderMead` engine is ignored
Closed 3 years ago3
Remove `fun_simplex` from NelderMead public interface
Updated 3 years ago
Is there a way to give custom outputs from custom engine?
Updated 3 years ago3
handle the failed evaluate process of OptimizationWorkChain
Closed 3 years ago2
When using CreateEvaluateWorkChain get TypeError: __reduce_ex__() takes exactly one argument (0 given)
Updated 3 years ago5
Allow list of `input_key` for NelderMead.
Updated 3 years ago
new version release
Closed 3 years ago3
'aiida_optimize.engines._result_mapping' is not imported exception
Closed 4 years ago5
Add helper function for accessing dotted names in outputs
Closed 4 years ago
Allow dotted syntax in input names
Closed 4 years ago
Allow engines to gracefully handle evaluate_process failures
Updated 3 years ago6
Implement an exit code for failed optimizations
Closed 4 years ago
Would be nice if optimize reported child calcjob PK
Updated 4 years ago1
Add options to maximize instead of minimize to NelderMead / ParameterSweep
Updated 5 years ago
Replace unfortunate "calculation" naming
Closed 5 years ago
Check where "workchain" can be replaced with "process"
Closed 5 years ago
pip install broken
Closed 5 years ago