Resolve "DataContainer should include the ensemble macrostate variables as inmutable parameters"
requested to merge 295-datacontainer-should-include-the-ensemble-macrostate-variables-as-inmutable-parameters into master
Description
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Remove ensemble static data from BaseEnsemble._get_ensemble_data
and added to the new createdBaseEnsemble.ensemble_parameters
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Ensemble parameter are positionals -
Added number of atoms to .ensemble_parameters
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Removed add_parameters
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Metadata is created in BaseEnsemble
and includesseed
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DataContainer
initializes fromatoms
,ensemble_parameters
andmetadata
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Exception is raised when ensemble is loaded from DataContainer
file with non-compatibleensemble_parameters
Unittest and docstring have been updated accordingly.
Closes #295 (closed)
Edited by William Armando Munoz