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Release 1.3.0

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@reiher-research-group reiher-research-group released this 20 Nov 11:18
· 2 commits to master since this release

Changes:

  • Add restart_information field to Calculation
  • Add pressure to Model
  • Add MODEL_TRANSFORMATION elementary 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, and insert_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.