Updates to filtering structures and preparing merge into master. #85
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A bit of refactoring in configspace module
…e mapping from correlation vector to the property (total_energy), and it returns the modified feature_matrix and the minimum energy indices which can later be used to update the Wrangler object
…trix and the minimum energies indices
…trix and the minimum energies indices
This function does de-duplication. It makes sure there is a one to on…
Unit-tests and modifications to filtering by duplicate corr vectors
add deprecation warnings
optimization function added
Adding site_table property to canonical_ensemble and adding temp table flip method
Regularization sampling
Removed regression classes
…when set_min_occu is True
Re-reset site table in canonical anneal function if set_min_occu is True
# Conflicts: # examples/1-1-creating-a-ce-w-electrostatics.ipynb # examples/1-creating-a-ce.ipynb # smol/learn/__init__.py # smol/learn/estimator.py # smol/moca/ensembles/base.py # smol/moca/ensembles/canonical.py # smol/moca/ensembles/sgcanonical.py # tests/test_moca/test_canonical.py
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Summary
Changes to filtering of structures in
StructureWrangler. Filtering methods are now external functions insmole.cofe.wranglingmodule. Functions are decorated to register the application in the wrangler metadata dictionary.Also merging with previous changes in master (v0.0.0) for coming merge into master.
filter_by_ewald_energyfunction for previous equivalent wrangler method.filter_duplicate_corr_vectorsfunction for previous equivalent wrangler method.Checklist
Run pycodestyle and flake8
on your local machine.
Run pydocstyle on your code.