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Release 1.3.0
·
2 commits
to master
since this release
Changes:
- Add
restart_informationfield toCalculation - Add
pressuretoModel - Add
MODEL_TRANSFORMATIONelementary step type - Change DB version to 1.2.0 and provide update script
- Add additional structure labels for intermediate structures of calculations
- Python package now includes pure Python code for more complex query utilities. This code is added in the modules
queries,energy_query_functions,compound_and_flask_creation,concentration_query_functions, andinsert_concentration.
All of them are top level modules (import scine_database.energy_query_functions) - Added the possibility to configure the connection based on a custom URI instead of credentials.