matminer.featurizers.tests package

Submodules

matminer.featurizers.tests.test_bandstructure module

class matminer.featurizers.tests.test_bandstructure.BandstructureFeaturesTest(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

setUp()

Hook method for setting up the test fixture before exercising it.

test_BandFeaturizer()
test_BranchPointEnergy()

matminer.featurizers.tests.test_base module

class matminer.featurizers.tests.test_base.FittableFeaturizer

Bases: matminer.featurizers.base.BaseFeaturizer

This test featurizer tests fitting qualities of BaseFeaturizer, including refittability and different results based on different fits.

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

fit(X, y=None, **fit_kwargs)

Update the parameters of this featurizer based on available data

Args:

X - [list of tuples], training data

Returns:

self

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.MatrixFeaturizer

Bases: matminer.featurizers.base.BaseFeaturizer

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(*x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.MultiArgs2

Bases: matminer.featurizers.base.BaseFeaturizer

__init__()

Initialize self. See help(type(self)) for accurate signature.

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(*x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.MultiTypeFeaturizer

Bases: matminer.featurizers.base.BaseFeaturizer

A featurizer that returns multiple dtypes

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(*x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.MultipleFeatureFeaturizer

Bases: matminer.featurizers.base.BaseFeaturizer

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.SingleFeaturizer

Bases: matminer.featurizers.base.BaseFeaturizer

citations()

Citation(s) and reference(s) for this feature.

Returns:
(list) each element should be a string citation,

ideally in BibTeX format.

feature_labels()

Generate attribute names.

Returns:

([str]) attribute labels.

featurize(x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

implementors()

List of implementors of the feature.

Returns:
(list) each element should either be a string with author name (e.g.,

“Anubhav Jain”) or a dictionary with required key “name” and other keys like “email” or “institution” (e.g., {“name”: “Anubhav Jain”, “email”: “ajain@lbl.gov”, “institution”: “LBNL”}).

class matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgs

Bases: matminer.featurizers.tests.test_base.SingleFeaturizer

featurize(*x)

Main featurizer function, which has to be implemented in any derived featurizer subclass.

Args:

x: input data to featurize (type depends on featurizer).

Returns:

(list) one or more features.

class matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgsWithPrecheck

Bases: matminer.featurizers.tests.test_base.SingleFeaturizerMultiArgs

precheck(*x)

Precheck (provide an estimate of whether a featurizer will work or not) for a single entry (e.g., a single composition). If the entry fails the precheck, it will most likely fail featurization; if it passes, it is likely (but not guaranteed) to featurize correctly.

Prechecks should be:
  • accurate (but can be good estimates rather than ground truth)

  • fast to evaluate

  • unlikely to be obsolete via changes in the featurizer in the near

    future

This method should be overridden by any featurizer requiring its use, as by default all entries will pass prechecking. Also, precheck is a good opportunity to throw warnings about long runtimes (e.g., doing nearest neighbors computations on a structure with many thousand sites).

See the documentation for precheck_dataframe for more information.

Args:
*x (Composition, Structure, etc.): Input to-be-featurized. Can be

a single input or multiple inputs.

Returns:

(bool): True, if passes the precheck. False, if fails.

class matminer.featurizers.tests.test_base.SingleFeaturizerWithPrecheck

Bases: matminer.featurizers.tests.test_base.SingleFeaturizer

precheck(x)

Precheck (provide an estimate of whether a featurizer will work or not) for a single entry (e.g., a single composition). If the entry fails the precheck, it will most likely fail featurization; if it passes, it is likely (but not guaranteed) to featurize correctly.

Prechecks should be:
  • accurate (but can be good estimates rather than ground truth)

  • fast to evaluate

  • unlikely to be obsolete via changes in the featurizer in the near

    future

This method should be overridden by any featurizer requiring its use, as by default all entries will pass prechecking. Also, precheck is a good opportunity to throw warnings about long runtimes (e.g., doing nearest neighbors computations on a structure with many thousand sites).

See the documentation for precheck_dataframe for more information.

Args:
*x (Composition, Structure, etc.): Input to-be-featurized. Can be

a single input or multiple inputs.

Returns:

(bool): True, if passes the precheck. False, if fails.

class matminer.featurizers.tests.test_base.TestBaseClass(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

static make_test_data()
setUp()

Hook method for setting up the test fixture before exercising it.

test_caching()

Test whether MultiFeaturizer properly caches

test_dataframe()
test_featurize_many()
test_fittable()
test_ignore_errors()
test_indices()
test_inplace()
test_matrix()

Test the ability to add features that are matrices to a dataframe

test_multifeature_no_zero_index()

Test whether multifeaturizer can handle series that lack a entry with index==0

test_multifeatures_multiargs()
test_multiindex_in_multifeaturizer()
test_multiindex_inplace()
test_multiindex_return()
test_multiple()
test_multiprocessing_df()
test_multitype_multifeat()

Test Multifeaturizer when a featurizer returns a non-numeric type

test_precheck()
test_stacked_featurizer()

matminer.featurizers.tests.test_composition module

class matminer.featurizers.tests.test_composition.CompositionFeaturesTest(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

setUp()

Hook method for setting up the test fixture before exercising it.

test_ape()
test_atomic_orbitals()
test_band_center()
test_cation_properties()
test_cohesive_energy()
test_cohesive_energy_mp()
test_elec_affin()
test_elem()
test_elem_deml()
test_elem_matminer()
test_elem_matscholar_el()
test_elem_megnet_el()
test_en_diff()
test_fere_corr()
test_fraction()
test_ionic()
test_is_ionic()

Test checking whether a compound is ionic

test_meredig()
test_miedema_all()
test_miedema_ss()
test_oxidation_states()
test_stoich()
test_tm_fraction()
test_valence()
test_yang()

matminer.featurizers.tests.test_conversions module

class matminer.featurizers.tests.test_conversions.TestConversions(methodName='runTest')

Bases: unittest.case.TestCase

test_composition_to_oxidcomposition()
test_composition_to_structurefromMP()
test_conversion_multiindex()
test_conversion_multiindex_dynamic()
test_conversion_overwrite()
test_dict_to_object()
test_json_to_object()
test_str_to_composition()
test_structure_to_composition()
test_structure_to_oxidstructure()
test_to_istructure()

matminer.featurizers.tests.test_dos module

class matminer.featurizers.tests.test_dos.DOSFeaturesTest(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

setUp()

Hook method for setting up the test fixture before exercising it.

test_DOSFeaturizer()
test_DopingFermi()
test_DosAsymmetry()
test_Hybridization()
test_SiteDOS()

matminer.featurizers.tests.test_function module

class matminer.featurizers.tests.test_function.TestFunctionFeaturizer(methodName='runTest')

Bases: unittest.case.TestCase

setUp()

Hook method for setting up the test fixture before exercising it.

test_featurize()
test_featurize_labels()
test_helper_functions()
test_multi_featurizer()

matminer.featurizers.tests.test_site module

class matminer.featurizers.tests.test_site.FingerprintTests(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

setUp()

Hook method for setting up the test fixture before exercising it.

tearDown()

Hook method for deconstructing the test fixture after testing it.

test_AverageBondAngle()
test_AverageBondLength()
test_SOAP()
test_afs()
test_bop()
test_chemenv_site_fingerprint()
test_chemicalSRO()
test_cns()
test_crystal_nn_fingerprint()
test_crystal_site_fingerprint()
test_dataframe()
test_ewald_site()
test_gaussiansymmfunc()
test_grdf()
test_interstice_distribution_of_crystal()
test_interstice_distribution_of_glass()
test_local_prop_diff()
test_off_center_cscl()
test_op_site_fingerprint()
test_simple_cubic()

Test with an easy structure

test_site_elem_prop()
test_voronoifingerprint()

matminer.featurizers.tests.test_structure module

class matminer.featurizers.tests.test_structure.StructureFeaturesTest(methodName='runTest')

Bases: pymatgen.util.testing.PymatgenTest

setUp()

Hook method for setting up the test fixture before exercising it.

test_GlobalInstabilityIndex()
test_bob()
test_bondfractions()
test_cgcnn_featurizer()
test_composition_features()
test_coulomb_matrix()
test_density_features()
test_dimensionality()
test_ewald()
test_global_symmetry()
test_jarvisCFID()
test_min_relative_distances()
test_orbital_field_matrix()
test_ordering_param()
test_packing_efficiency()
test_prdf()
test_rdf_and_peaks()
test_redf()
test_sine_coulomb_matrix()
test_sitestatsfingerprint()
test_structural_complexity()
test_ward_prb_2017_efftcn()

Test the effective coordination number attributes of Ward 2017

test_ward_prb_2017_lpd()

Test the local property difference attributes from Ward 2017

test_ward_prb_2017_strhet()
test_xrd_powderPattern()

Module contents