What’s New¶
0.4.1 (2018-02-05)¶
- Enable plotting of isothermal sections with data using
dataplot
(andmultiplot
, etc.) - Tielines are now plotted in
dataplot
for isothermal sections and T-x phase diagrams - Add a useful
ravel_conditions
method to unpack conditions from datasets
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 toNone
. 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 fordataplot
to no longer infer the conditions from an equilibriumDataset
(from pycalphad). That functionality is preserved ineqdataplot
. - 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.
- Users can now plot phase diagram data alone with
- 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 themcmc
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 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