v2.0a5

[2.0a5] - 2024-02-11

Added

• Added verbose argument to System.from_dict to print messages during parsing.
• Added System.basis_set_name, System.local_basis_set_name, System.prototype_event, and libcasm.clexmonte.make_system_event_info to get event info and support LocalConfiguration construction from SelectedEvent info.
• Added SelectedEvent.to_dict and SelectedEvent.__repr__ methods.
• Added MonteCalculator.event_info attribute to store shared event info used for constructing and transforming LocalConfiguration.
• Added MonteCalculator.make_local_configuration to construct a LocalConfiguration from the current calculator state and current SelectedEvent.
• Added EventStateCalculator and MonteEventData.set_custom_event_state_calculation
• Added "print_event_data_summary" MonteCalculator parameter to select whether to print the event data summary.
• Added libcasm.clexmonte.site_iterators to use help use OccLocation more easily.
• Added options for handling abnormal events (events with no energy barrier between the initial and final states). This includes the "abnormal_event_handling" option and sub-options for the MonteCalculator constructor params argument, custom abnormal event handling functions for both encountered (calculated events that may not be selected) and selected events, writing and reading local configurations and event data for abnormal events (MonteCalculator.read_abnormal_events).
• Added a random number engine to MonteCalculator, to enable control of the random number generator used by the "enforce.composition" method in make_canonical_initial_state, and to use as the default for MonteCalculator.run_fixture if no engine is given explicitly. The MonteCalculator engine is replaced by the run_manager engine when MonteCalculator.run is called.
• Added libcasm.clexmonte.misc.contexts to include a working directory context manager.

Changed

• Changed MonteCalculator to a Python class that inherits from a C++ class, allowing for more flexibility in the Python interface.
• Moved libcasm.clexmonte.print_selected_event_functions to MonteCalculator.print_selected_event_functions.
• Changed PrimEventData.sites type to SiteVector
• Changed PrimEventData.occ_init and PrimEventData.occ_final type to IntVector
• Changed EventState attributes from readonly to readwrite.
• Changed "kinetic" MonteCalculator to not print the event data summary by default
• Enable surpressing "kinetic" MonteCalculator output by reducing verbosity to "quiet".

Fixed

• Fix for unuseful error messages when System.from_dict failed to load a local basis set.
• Fixed setting begin parameter in SamplingFixtureParams.sample_by_X functions.