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Changelog

All notable changes to libcasm-clexmonte will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[3.0a1] - 2026-03-03

Changed

  • Update libcasm-global dependency to >=2.3.0,<3
  • Update libcasm-xtal dependency to >=3.0a1,<4
  • Update libcasm-composition dependency to >=2.2.0,<3
  • Update libcasm-clexulator dependency to >=3.0a1,<4
  • Update libcasm-configuration dependency to >=3.0a1,<4
  • Update libcasm-monte dependency to >=3.0a1,<4

Added

  • Added BaseMonteCalculator Python binding, exposing read-only properties: calculator_name, time_sampling_allowed, update_atoms, save_atom_info, is_multistate_method.
  • Added factory functions make_semigrand_canonical_calculator, make_canonical_calculator, and make_kinetic_calculator that return BaseMonteCalculator instances.
  • MonteCalculator now accepts a BaseMonteCalculator instance in addition to a method name string, allowing external packages to provide custom calculator implementations.

[2.4.0] - 2026-02-27

Changed

  • Build for Python 3.14
  • Stop building for Python 3.9
  • Restrict requires-python to ">=3.10,<3.15"
  • Restrict libcasm-xtal dependency to >=2.2.0,<3
  • Stop building MacOS x86_64 wheels

[2.3.0] - 2025-09-05

Changed

  • Changed clexmonte::make_prim_event_list to include an option to convert OccPosition in OccEvent that are defined in terms of molecule positions to OccPosition defined as atom positions. In the "kinetic" MonteCalculator OccEvent must be defined in terms of atom positions to properly collect the number of jumps of each atom. The new option is used when constructing the prim_event_list for the CompleteKineticEventData and AllowedKineticEventData so that OccEvent used in the System definition can be defined with either type of OccPosition (if single atom molecules).

[2.2.0] - 2025-08-14

Changed

  • Set pybind11~=3.0

[2.1.0] - 2025-08-08

Changed

  • Build Linux wheels using manylinux_2_28 (previously manylinux2014)
  • Removed Cirrus CI testing

[2.0.0] - 2025-05-04

Changed

  • Build for Python 3.13
  • Restrict requires-python to ">=3.9,<3.14"
  • Run CI tests using Python 3.13
  • Build MacOS arm64 wheels using MacOS 15
  • Build Linux wheels using Ubuntu 24.04

[2.0a6] - 2024-02-12

Changed

  • Removed erroneous import into libcasm.clexmonte.misc.contexts.

[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.

[2.0a4] - 2024-12-17

Fixed

  • Fixed a bug that gave the wrong change in potential energy during semi-grand canonical Monte Carlo simulations. The bug was introduced in v2.0a3 only and is fixed in v2.0a4.
  • Fixed parsing of other files listed in an input file, such as a coefficients file listed in a System input file. Now, errors and warnings for the file being parsed are properly shown.

[2.0a3] - 2024-12-12

Added

  • Added "kinetic" MonteCalculator method for kinetic Monte Carlo simulations.
  • Added setters to SamplingFixtureParams for setting sub-object parameters to make it easier to set parameters in a single line.
  • Added selected event data sampling for KMC simulations.
  • Added CASM::clexmonte::AllowedEventList and related classes so that all possible events do not need to be added to the KMC event selector.
  • Added CASM::clexmonte::EventDataSummary and libcasm.clexmonte.MonteEventDataSummary to summarize event data for KMC simulations.
  • Optional "neighborlist" or "relative" impact table types.

Changed

  • The AllowedEventList method is made the default for the "kinetic" MonteCalculator method. The event data type can be selected using the params argument to the MonteCalculator constructor.
  • Changed the enforce_composition method to avoid unnecessarily re-calcuating the composition at each step.

[2.0a2] - 2024-07-17

Fixed

  • Updated for compatibility with libcasm-configuration 2.0a5

[2.0a1] - 2024-07-17

This release creates the libcasm-clexmonte cluster expansion based Monte Carlo module. It includes:

  • Canonical, semi-grand canonical, and kinetic Monte Carlo calculators
  • Support for customizing potentials, including linear, quadratic, and correlation-matching terms
  • Metropolis and N-fold way implementations
  • Support for customizing sampling and analysis functions

The distribution package libcasm-clexmonte contains a Python package (libcasm.clexmonte) that provides an interface to Monte Carlo simulation methods implemented in C++. The libcasm.clexmonte.MonteCalculator class currently provides access to simulations in the canonical and semi-grand canonical ensemble and will be expanded in the next releases to include additional methods.

This package may be installed via pip install, using scikit-build, CMake, and pybind11. This release also includes usage examples and API documentation, built using Sphinx.