What’s New

0.4 (2017-12-29)

  • MCMC is now deterministic by default (can be toggled off with the mcmc.deterministic setting).
  • Added support for having no scheduler (running with no parallelism) with the mcmc.scheduler option set to None. This may be useful for debugging.
  • Logging improvements
    • Extraneous warnings that may be confusing for users and dirty the log are silenced.
    • A warning is added for when there are no datasets found.
    • Fixed a bug where logging was silenced with the dask scheduler
  • Add optimal_parameters utility function as a helper to get optimal parameter sets for analysis
  • Several improvements to plotting
    • Users can now plot phase diagram data alone with dataplot, useful for checking datasets visually. This changes the API for dataplot to no longer infer the conditions from an equilibrium Dataset (from pycalphad). That functionality is preserved in eqdataplot.
    • Experimental data points are now plotted with unique symbols depending on the reference key in the dataset. This is for both phase diagram and single phase parameter plots.
    • Options to control plotting parameters (e.g. symbol size) and take user supplied Axes and Figures in the plotting functions. The symbol size is now smaller by default.
  • Documentation improvements for API and separation of theory from the Cu-Mg example
  • Fixes a bug where elements with single character names would not find the correct reference state (which are typically named GHSERCC for the example of C).
  • [Developer] All MCMC code is moved from the paramselect module to the mcmc module to separate these tasks
  • [Developer] Support for arbitrary user reference states (so long as the reference state is in the refdata module and follows the same format as SGTE91)

0.3.1.post2 (2017-10-31)

  • Propogate the new entry point to setup.py

0.3.1.post1 (2017-10-31)

  • Fix for module name/function conflict in entry point

0.3.1 (2017-10-31)

  • ESPEI is much easier to run interactively in Python and in Jupyter Notebooks
  • Reference data is now included in ESPEI instead of in pycalphad
  • Several reference data fixes including support for single character elements (‘V’, ‘B’, ‘C’, …)
  • Support for using multiprocessing to parallelize MCMC runs, used by default (@olivia-higgins)
  • Improved documentation for installing and developing ESPEI

0.3.post2 (2017-09-20)

  • Add input-schema.yaml file to installer

0.3.post1 (2017-09-20)

  • Add LICENSE to manifest

0.3 (2017-09-20)

  • ESPEI input is now described by a file. This change is breaking. Old command line arguments are not supported. See Writing input files 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 (2017-08-17)

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 (2017-08-15)

  • New multiplot interface for convienent 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 explictly 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 compatibiltiy
    • unicode datasets
    • handling of singular matrix errors from pycalphad’s equilibrium
    • reporting of failed conditions

0.1.5 (2017-08-02)

  • 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 (2017-07-24)

  • Documentation improvements for usage and API docs
  • Fail fast on JSON errors

0.1.3 (2017-06-23)

  • Fix bad version pinning in setup.py
  • Explicitly support Python 2.7

0.1.2 (2017-06-23)

  • Fix dask incompatibilty due to new API usage

0.1.1 (2017-06-23)

  • Fix a bug that caused logging to raise if bokeh isn’t installed

0.1 (2017-06-23)

ESPEI is now a package! New features include

  • Fork https://github.com/richardotis/pycalphad-fitting
  • Use emcee for MCMC fitting rather than pymc
  • Support single-phase only fitting
  • More control options for running ESPEI from the command line
  • Better support for incremental saving of the chain
  • Control over output with logging over printing
  • Significant code cleanup
  • Better usage documentation