- Add input-schema.yaml file to installer
- Add LICENSE to manifest
- 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
Fixes to the 0.2 release plotting interface
multiplotis 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.
multiplotinterface for convienent plotting of phase diagrams + data.
dataplotfunction 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
Default debug reporting of acceptance ratios
Option (and default) to output the log probability array matching the trace. Use
--probfileoption 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
- reporting of failed conditions
- Significant error checking of JSON inputs.
- Add new
--check-datasetsoption 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
- Better docs building with mocking
- Google docstrings are now NumPy docstrings
- Documentation improvements for usage and API docs
- Fail fast on JSON errors
- Fix bad version pinning in setup.py
- Explicitly support Python 2.7
- Fix dask incompatibilty due to new API usage
- Fix a bug that caused logging to raise if bokeh isn’t installed
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