What’s New

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