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BurnMan v1.2.0
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@bobmyhill bobmyhill released this 01 Jul 16:18
v1.2
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Learn about vigilant mode.

Release v1.2.0 (July 1, 2023) includes

  • Two new helper functions:
    burnman.tools.chemistry.reactions_from_stoichiometric_matrix
    burnman.tools.chemistry.reactions_from_formulae.
    These functions generate a complete list of reactions
    (forward and reverse) from either the stoichiometric matrix
    (a 2D numpy array containing the amount of component j in phase i),
    or from a list of formulae
    (as strings or dictionaries of elemental amounts).
  • Solution and ElasticSolution objects are now instantiated
    with a SolutionModel object as a solution_model parameter.
    The use of the solution_type parameter has been removed
    completely, along with all of the optional parameters that were
    originally passed as parameters to SolutionModel.
  • A generalised PolynomialSolution class. The
    non-ideal excesses in this model are polynomial functions
    of composition. This class can deal with arbitrarily high powers in endmember
    proportions. However, because the class internally converts the
    list of lists to numpy arrays, high powers of solutions with a
    large number of endmembers will create very large
    arrays (with order n_endmembers^(highest power) elements).
    This may significantly slow down calculations.
  • Five new property modifier formulations,
    which can be specified with the names "debye", "debye_delta",
    "einstein", "einstein_delta" and "landau_slb_2022". These
    are based on the Debye and Einstein models of thermal energy
    and the Landau model of Stixrude and Lithgow-Bertelloni (2022).
    The heat capacity ("debye", "einstein")
    or entropy ("debye_delta", "einstein_delta")
    are based on the heat capacity of the respective thermal model,
    and reach a maximum at high temperature. The
    excess energy, entropy and heat capacity of these four modifiers
    are all zero at 0 K, and the excess volume is always zero.
  • An implementation of the SLB2022 dataset.
  • This version is associated with acceptance of the JOSS paper.

Online documentation: https://burnman.readthedocs.io/en/v1.2/

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