What’s New¶
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 frommulti_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 witheqplot
. 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. Requiresmpi4py
.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
torun_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