* **ESPEI input is now described by a file.** This change is breaking. Old command line arguments are not supported. See `Writing input files <http://espei.org/en/latest/writing_input.html>`_ for a full description of all the inputs. * New input options are supported, including modifying the number of chains and standard deviation from the mean * ESPEI is now available on conda-forge * TinyDB 2 support is dropped in favor of TinyDB 3 for conda-forge deployment * Allow for restarting previous mcmc calculations with a trace file * Add Cu-Mg example to documentation
0.2.1
==================
Fixes to the 0.2 release plotting interface
* ``multiplot`` is renamed from ``multi_plot``, as in docs. * Fixed an issue where phases in datasets, but not in equilibrium were not plotted by dataplot and raised an error.
0.2
==================
* New ``multiplot`` interface for convenient plotting of phase diagrams + data. ``dataplot`` function underlies key data plotting features and can be used with ``eqplot``. See their API docs for examples. Will break existing code using multiplot. * MPI support for local/HPC runs. Only single node runs are explicitly supported currently. Use ``--scheduler='MPIPool'`` command line option. Requires ``mpi4py``. * Default debug reporting of acceptance ratios * Option (and default) to output the log probability array matching the trace. Use ``--probfile`` option to control. * Optimal parameters are now chosen based on lowest error in chain. * Bug fixes including
- py2/3 compatibility - Unicode datasets - handling of singular matrix errors from pycalphad's ``equilibrium`` - reporting of failed conditions
0.1.5
==================
* Significant error checking of JSON inputs. * Add new ``--check-datasets`` option to check the datasets at path. It should be run before you run ESPEI fittings. All errors must be resolved before you run. * Move the espei script module from ``fit.py`` to ``run_espei.py``. * Better docs building with mocking * Google docstrings are now NumPy docstrings
0.1.4
==================
* Documentation improvements for usage and API docs * Fail fast on JSON errors