Comments (2)
I'm thinking about this approach:
- pass the input settings (either the whole dict or the top level dicts as above) to an (un)wrapper function that creates objects such as file handles,
Database
andTinyDB
objects - Unwrapper calls the underlying
generate_parameters
and/ormultiphase_mcmc_fit
functions with the correct objects
This might be the best of both worlds because users could load their YAML or pass a dict to the unwrapper and get what they want, but also easily call the functions with existing objects naturally. (e.g. generate parameters in the notebook, then pass the resulting database directly to the MCMC function, rather than writing to file and then loading from file)
This is sort of how the main function works in the run_espei
module, this would just formalize that a bit. The unwrapper function would be a function in run_espei
and main would basically handle only the kwargs (check datasets vs. an input file) and then handle loading that file and pass off to the unwrapper.
from espei.
Part of this is about having a nice jupyter notebook API
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Related Issues (20)
- `espei.plot.multiplot` still uses `eqplot`
- Remove deprecated `mcmc.py` in ESPEI 0.8
- Remove deprecated `multiplot` and `eqdataplot` in ESPEI 0.9
- Remove deprecated option of setting the `mcmc.scheduler` to string `"None"` in ESPEI 0.9
- DOC: `make latexpdf` fails with a TeX error
- DOC: add recipes or a tutorial for uncertainty propagation with pycalphad
- DOC: unify the `README.rst` and `docs/index.rst`
- ERROR occurred using the new development version HOT 12
- DOC: more clearly motivate _why_ ESPEI exists and _who_ should use it
- Remove deprecated `plot_parameters` and `_compare_data_to_parameters` in ESPEI 0.9
- MCMC step stucked using the ESPEI 0.8.3 version HOT 10
- Espei not compatible with pycalphad 0.9.1 HOT 3
- DOC: Document how weights work
- ENH: Allow multiple datasets directories to be specified in YAML input HOT 1
- Unable to use activity data in binary Fe-C with Graphite as reference state HOT 1
- Memory leak when running MCMC in parallel HOT 1
- Error when running Cu-Mg example HOT 4
- formatted_parameter broken by SymEngine
- MCMC Initialized chains should include initial point HOT 1
- activity_error does not pass on parameters of current MC state for calculating residuals
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