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Functions2,448 in github.com/SINGROUP/dscribe

Functionsize
(obj)
docs/1.1.x/_static/underscore-1.12.0.js:1601
Functionsize
(obj)
docs/1.2.x/_static/underscore-1.13.1.js:1616
Functionsoap_coeff
(phi, theta, r)
tests/testutils.py:308
Functionsome
(obj, predicate, context)
docs/1.1.x/_static/underscore-1.12.0.js:1399
Functionsome
(obj, predicate, context)
docs/1.2.x/_static/underscore-1.13.1.js:1414
FunctionsortBy
(obj, iteratee, context)
docs/1.1.x/_static/underscore-1.12.0.js:1529
FunctionsortBy
(obj, iteratee, context)
docs/1.2.x/_static/underscore-1.13.1.js:1544
FunctionsortOrder
( a, b )
docs/0.4.x/_static/jquery-3.5.1.js:562
FunctionsortOrder
( a, b )
docs/1.0.x/_static/jquery-3.5.1.js:562
FunctionsortOrder
( a, b )
docs/0.3.x/_static/jquery-3.5.1.js:562
FunctionsortOrder
( a, b )
docs/1.1.x/_static/jquery-3.5.1.js:562
FunctionsortOrder
( a, b )
docs/1.2.x/_static/jquery-3.6.0.js:566
FunctionspamSpan
()
docs/2.1.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/0.4.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/1.0.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/src/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/0.3.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/1.1.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/1.2.x/_static/js/spamspan.js:31
FunctionspamSpan
()
docs/2.0.x/_static/js/spamspan.js:31
Methodsparse
(self)
dscribe/descriptors/descriptor.py:90
Methodspecies
(self)
dscribe/descriptors/lmbtr.py:225
Methodspecies
(self)
dscribe/descriptors/mbtr.py:305
Methodspecies
(self)
dscribe/descriptors/acsf.py:227
Methodspecies
(self)
dscribe/descriptors/soap.py:826
FunctionsplitQuery
(query)
docs/0.4.x/_static/language_data.js:278
FunctionsplitQuery
(query)
docs/1.0.x/_static/language_data.js:278
FunctionsplitQuery
(query)
docs/0.3.x/_static/language_data.js:278
FunctionsplitQuery
(query)
docs/1.1.x/_static/language_data.js:278
Functionsr
(n,r,t)
docs/1.2.x/_static/underscore.js:6
FunctionstopPropagationCallback
( e )
docs/0.4.x/_static/jquery-3.5.1.js:8619
FunctionstopPropagationCallback
( e )
docs/1.0.x/_static/jquery-3.5.1.js:8619
FunctionstopPropagationCallback
( e )
docs/0.3.x/_static/jquery-3.5.1.js:8619
FunctionstopPropagationCallback
( e )
docs/1.1.x/_static/jquery-3.5.1.js:8619
FunctionstopPropagationCallback
( e )
docs/1.2.x/_static/jquery-3.6.0.js:8625
FunctionsuperMatcher
( seed, context, xml, results, outermost )
docs/0.4.x/_static/jquery-3.5.1.js:2670
FunctionsuperMatcher
( seed, context, xml, results, outermost )
docs/1.0.x/_static/jquery-3.5.1.js:2670
FunctionsuperMatcher
( seed, context, xml, results, outermost )
docs/0.3.x/_static/jquery-3.5.1.js:2670
FunctionsuperMatcher
( seed, context, xml, results, outermost )
docs/1.1.x/_static/jquery-3.5.1.js:2670
FunctionsuperMatcher
( seed, context, xml, results, outermost )
docs/1.2.x/_static/jquery-3.6.0.js:2674
Functiontap
(obj, interceptor)
docs/1.1.x/_static/underscore-1.12.0.js:638
Functiontap
(obj, interceptor)
docs/1.2.x/_static/underscore-1.13.1.js:638
Functiontemplate
(text, settings, oldSettings)
docs/1.1.x/_static/underscore-1.12.0.js:875
Functiontemplate
(text, settings, oldSettings)
docs/1.2.x/_static/underscore-1.13.1.js:882
Functiontest_a_independence
Tests that the matrix elements are independent of the screening parameter 'a' used in the Ewald summation. Notice that the real space cutoff a
tests/test_ewaldsummatrix.py:156
Functiontest_atoms_to_system
Tests that an ASE Atoms is succesfully converted to a System object.
tests/test_general.py:413
Functiontest_average_inner
Tests the inner averaging (averaging done before calculating power spectrum).
tests/test_soap.py:663
Functiontest_average_outer
Tests the outer averaging (averaging done after calculating power spectrum).
tests/test_soap.py:624
Functiontest_basis
(setup)
tests/test_mbtr.py:138
Functiontest_basis
(setup)
tests/test_lmbtr.py:139
Functiontest_basis
()
tests/test_acsf.py:113
Functiontest_basis
(rbf)
tests/test_soap.py:332
Functiontest_cdf
Test that the implementation of the gaussian value through the cumulative distribution function works as expected.
tests/test_general.py:342
Functiontest_cell
(cell)
tests/test_acsf.py:92
Functiontest_cell
(cell)
tests/test_soap.py:305
Functiontest_cell_list
Tests that the cell list implementation returns identical results with the naive calculation.
tests/test_general.py:222
Functiontest_cell_wrap
Test that coordinates are correctly wrapped inside the cell.
tests/test_general.py:106
Functiontest_centers
()
tests/test_lmbtr.py:180
Functiontest_centers
()
tests/test_soap.py:327
Functiontest_convergence_infinity
Tests that the REMatch kernel correctly converges to the average kernel at the the limit of infinite alpha.
tests/test_kernels.py:164
Functiontest_create
Tests different valid and invalid create values.
tests/test_ewaldsummatrix.py:137
Functiontest_crossover
Tests that disabling/enabling crossover works as expected.
tests/test_soap.py:592
Functiontest_derivatives_analytical
(normalization, geometry, grid, weighting, periodic)
tests/test_mbtr.py:233
Functiontest_derivatives_analytical
(pbc, attach, average, rbf, compression)
tests/test_soap.py:362
Functiontest_derivatives_analytical
()
tests/test_valle_oganov.py:81
Functiontest_derivatives_exclude
(method)
tests/test_mbtr.py:321
Functiontest_derivatives_exclude
(method)
tests/test_ewaldsummatrix.py:131
Functiontest_derivatives_exclude
(method)
tests/test_lmbtr.py:164
Functiontest_derivatives_exclude
(method)
tests/test_acsf.py:129
Functiontest_derivatives_exclude
(method)
tests/test_coulombmatrix.py:169
Functiontest_derivatives_exclude
(method)
tests/test_soap.py:383
Functiontest_derivatives_exclude
(method)
tests/test_sinematrix.py:114
Functiontest_derivatives_exclude
(method)
tests/test_valle_oganov.py:91
Functiontest_derivatives_include
(method)
tests/test_mbtr.py:316
Functiontest_derivatives_include
(method)
tests/test_ewaldsummatrix.py:126
Functiontest_derivatives_include
(method)
tests/test_lmbtr.py:159
Functiontest_derivatives_include
(method)
tests/test_acsf.py:124
Functiontest_derivatives_include
(method)
tests/test_coulombmatrix.py:164
Functiontest_derivatives_include
(method)
tests/test_soap.py:378
Functiontest_derivatives_include
(method)
tests/test_sinematrix.py:109
Functiontest_derivatives_include
(method)
tests/test_valle_oganov.py:86
Functiontest_derivatives_numerical
(periodic, normalization, geometry, grid, weighting)
tests/test_mbtr.py:269
Functiontest_derivatives_numerical
(permutation)
tests/test_ewaldsummatrix.py:117
Functiontest_derivatives_numerical
(pbc, attach)
tests/test_lmbtr.py:154
Functiontest_derivatives_numerical
(pbc, attach)
tests/test_acsf.py:119
Functiontest_derivatives_numerical
(permutation)
tests/test_coulombmatrix.py:159
Functiontest_derivatives_numerical
(pbc, attach, average, rbf, compression)
tests/test_soap.py:344
Functiontest_derivatives_numerical
(permutation)
tests/test_sinematrix.py:104
Functiontest_derivatives_numerical
()
tests/test_valle_oganov.py:77
Functiontest_derivatives_valle_oganov
(geometry, grid, weighting, method)
tests/test_mbtr.py:304
Functiontest_difference
Tests that the similarity is correct.
tests/test_kernels.py:9
Functiontest_distances
Tests that the periodicity is taken into account when calculating distances.
tests/test_general.py:40
Functiontest_dtype
(dtype, sparse)
tests/test_mbtr.py:92
Functiontest_dtype
(dtype, sparse)
tests/test_lmbtr.py:84
Functiontest_dtype
(dtype, sparse)
tests/test_acsf.py:80
Functiontest_dtype
(dtype, sparse)
tests/test_soap.py:284
Functiontest_electrostatics
Tests that the results are consistent with the electrostatic interpretation. Each matrix [i, j] element should correspond to the Coulomb energ
tests/test_ewaldsummatrix.py:184
Functiontest_examples
Walks through the examples folder and tests each example by dynamically importing them which will also run their code.
tests/test_examples.py:7
Functiontest_exceptions
Tests different invalid parameters that should raise an exception.
tests/test_mbtr.py:584
Functiontest_exceptions
Tests different invalid parameters that should raise an exception.
tests/test_lmbtr.py:291
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