Espei

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Improvements
------------

* Migrate to the new pycalphad internal APIs for the minimizer and ``calculate`` utilities (`bocklund`_ - :issue:`201` and :issue:`206`)
* Improve AICc formulation to have more consistent behavior when the number of data points is small (`bocklund`_ - :issue:`205`)
* Enable specifying custom pycalphad ``Model`` classes in MCMC simulations via the phase models data file (`bocklund`_ - :issue:`202`)

==================

Improvements
------------
* Migrate to pycalphad's new minimizer (`bocklund`_ - :issue:`196`)
* Fix a memory issue in large sublattice models by using the new minimizer to implement constrained driving forces (`bocklund`_ - :issue:`196`)
* Fix a regression where ``plot_interaction`` and ``plot_endmember`` re-used reference labels and markers (`bocklund`_ - :issue:`187`)
* Parameter selection now adds and fits only phases which in the phase models and are active (`bocklund`_ - :issue:`188`)
* Fix a bug where ``plot_interaction`` and ``plot_endmember`` would raise an error when axes were not passed explicitly (`bocklund`_ - :issue:`191`)
* Fix a bug where reference keys were assumed to be present in ``dataplot``, ``plot_interaction`` and ``plot_endmember`` (`bocklund`_ - :issue:`191`)
* Documentation: Rewrite phase diagram datasets section, switch paper references to RST citations, reorganize sections into how-to/reference material appropriately (`bocklund`_ - :issue:`192`)
* Documentation: Switch from ``sphinx_rtd_theme`` to ``furo`` theme (`bocklund`_ - :issue:`193`)

Deprecations
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* pycalphad versions lower than 0.9.0 are no longer supported.

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Improvements
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* Fix a bug where excluded model contributions could be double counted (`bocklund`_ - :issue:`181`)
* Support internal API changes for pycalphad 0.8.5 (`bocklund`_ - :issue:`183`)
* Fix a regression for ZPF error calculations introduced in :issue:`181` where prescribed phase compositions of stoichiometric phases that used to work no longer work because the phase composition of a stoichiometric phase may be unsatisfiable (`bocklund`_ - :issue:`185`).
* Fix a bug in ZPF error calculations where stoichiometric phases could give incorrect energies for exact equilibrium when prescribed mass balance conditions could not be satisfied. The fix now computes the driving force exactly in all cases for stoichiometric compounds. (`bocklund`_ - :issue:`185`)

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Improvements
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* Fix weighting in model selection (`bocklund`_ - :issue:`176`)

Deprecations
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* ``plot_parameters`` is deprecated in favor of ``plot_interaction`` and ``plot_endmember`` (`bocklund`_ - :issue:`177`)

==================

This is a minor release that fixes a performance regression and retires unused
utility code.

* Fixes a performance regression in ``_sample_solution_constitution`` that could cause getting ZPF data for MCMC to be extremely slow. (`bocklund`_ - :issue:`174`)
* The ``flexible_open_string`` and ``add_bibtex_to_bib_database`` utilities were removed. Both were unusued in ESPEI. ESPEI no longer depends on ``bibtexparser``. (`bocklund`_ - :issue:`171`)

================

This is a major release with bug fixes and a backward compatible public API,
but breaking changes in the behavior of parameter selection and MCMC
parameter estimation. Some internal functions were deprecated.

Improvements
------------
* Revamped internal logging. For users, ESPEI now has namespaced logging and filters out all non-ESPEI logs (e.g. dask and matplotlib). This change also fixed a bug where changing the verbosity in Jupyter was not taking effect. (`bocklund`_ - :issue:`165`)
* Fixed a bug where scalar weights of non-equilibrium thermochemical datasets were not being broadcasted correctly and raised errors. (`bocklund`_ - :issue:`154`)
* Fixed a bug where non-equilibrium thermochemical datasets using broadcasted temperatures and compositions were broadcasted against the values incorrectly. (`bocklund`_ - :issue:`154`)
* Allow disabling datasets semantically using ``disabled: true`` in JSON datasets. (`bocklund`_ - :issue:`153`)
* Users can now pass custom SER reference data to override SER phases, mass, H298, and S298 for existing elements or new elements. Includes better warnings for common errors when the SER data is incompatible with the phases being fit. (`bocklund`_ - :issue:`158`)
* Fixed a bug in computing activity error in MCMC where species were not correctly generated from the pure comopnents. (`bocklund`_ - :issue:`152`)

Breaking changes
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* Driving forces in ZPF error are now computed from local minimum solutions rather than global minimum solutions. This change significantly improves the convergence for any phases with stable or metastable miscibility gaps. It also prevents users from prescribing phase composition conditions that cannot be satisfied. See the linked GitHub issue for a detailed description of the rationale and implementation of this change. (`bocklund`_ - :issue:`151`)
* Removed automatically added ideal exclusions, which was deprecated in ESPEI 0.7. Non-equilibrium thermochemical data should use the ``excluded_model_contributions`` key to exclude ``idmix``, ``mag`` or other model contributions. (`bocklund`_ - :issue:`168`)
* Remove deprecated ``mcmc.py`` (`bocklund`_ - :issue:`164`)

Deprecations
------------
* Setting ``mcmc.scheduler`` to the string ``"None"`` to get a serial scheduler is deprecated. Users should use ``null`` in YAML/JSON or ``None`` in Python.
* Deprecated ``multiplot`` and ``eqdataplot`` in favor of having users compose ``binplot`` and ``dataplot``. pycalphad's ``binplot`` is much faster than ``multiplot``. The extra functional call added is worth removing the maintenance burden and allows users to understand more explictly the difference between plotting data and plotting the calculated phase diagram. The documentation was updated to reflect this change and no longer uses ``multiplot``. (`bocklund`_ - :issue:`162`)