Pycalphad

Latest version: v0.11.0

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0.2.2

------------------

This is a minor bugfix release.

* Numerical stability improvements to the energy minimizer ( :issue:`23` ).
If you're still getting singular matrix errors occasionally, you can try adjusting
the value of `pycalphad.core.equilibrium.MIN_STEP_LENGTH` as discussed in the issue above.
Please report these numerical issues if you run into them because they are difficult to find through automated testing.
* Fixes for the minimizer sometimes giving type conversion errors on numpy 1.10 ( :issue:`24` ).

0.2.1

------------------

This is a minor bugfix release.

* Composition conditions are correctly constructed when the dependent component does not come
last in alphabetical order ( :issue:`21` ).

0.2

----------------

This is a big release and is largely incompatible with 0.1.x.
This was necessary for the move to the new equilibrium engine.
0.2.x will be the last "alpha" version of pycalphad where APIs are broken without notice.
0.3 will begin the "beta" cycle where API stability will be enforced.

* pycalphad now depends on numpy>=1.9 and xray
* New unified equilibrium computation interface with ``equilibrium`` function.
Features point, step and map calculation for multi-phase, multi-component problems.
Time performance is a known issue. A typical calculation will take 3-5 minutes until it's fixed.
* ``Ellipsis`` or ``...`` can be used in the phases argument of ``equilibrium`` to mean "all phases in a Database".
* ``pycalphad.eq`` is renamed to ``pycalphad.core``
* ``energy_surf`` is now deprecated in favor of the new xray-based ``calculate``.
It's possible to convert xray Datasets to pandas DataFrames with the ``.to_dataframe()`` function.
* The ``Equilibrium`` class has been removed without deprecation. The old engine worked unreliably.
Use the new ``equilibrium`` routine instead.
* The ``Model`` class has been streamlined. It's now much easier to modify a ``Model`` by accessing the
``Model.models`` member dict. Changes to ``models`` will be reflected in ``Model.ast``, ``Model.energy``, etc.
* Adding a property attribute to a subclass of ``Model`` automatically makes it available to use in the ``output``
keyword argument of ``calculate``. This is useful for computing properties not yet defined in ``Model``.
* Experimental support for model parameter fitting is available in the ``residuals`` module.
It requires the unlisted dependency ``lmfit`` to import.
* BUG: tdb: Sanitize sympify input and clean up pyparsing tracebacks inside parser actions.
* BUG: Always alphabetically sort components listed in interaction parameters ( :issue:`17` ).
* ENH: V0 TDB parameter support
* ENH: Model: Symbol replacement performance improvement during initialization.
* TST: Test coverage above 80%

0.1.1.post1

------------------------

* Fixes for automated test coverage
* Add funding acknowledgment

0.1.1

------------------

* Single-source version support with Versioneer

0.1

----------------

* Initial public release

.. [Sundman2015] Sundman, Lu, and Ohtani, *Computational Materials Science* 101 (2015) 127-137 `doi: 10.1016/j.commatsci.2015.01.029 <http://doi.org/10.1016/j.commatsci.2015.01.029>`_

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