Code
Hub
Workspaces
Following
Trending
Connect
MCP
copy
Create free account
hub
/
github.com/SINGROUP/dscribe
/ functions
Functions
2,448 in github.com/SINGROUP/dscribe
⨍
Functions
2,448
◇
Types & classes
31
↳
Endpoints
3
Function
size
(obj)
docs/1.1.x/_static/underscore-1.12.0.js:1601
Function
size
(obj)
docs/1.2.x/_static/underscore-1.13.1.js:1616
Function
soap_coeff
(phi, theta, r)
tests/testutils.py:308
Function
some
(obj, predicate, context)
docs/1.1.x/_static/underscore-1.12.0.js:1399
Function
some
(obj, predicate, context)
docs/1.2.x/_static/underscore-1.13.1.js:1414
Function
sortBy
(obj, iteratee, context)
docs/1.1.x/_static/underscore-1.12.0.js:1529
Function
sortBy
(obj, iteratee, context)
docs/1.2.x/_static/underscore-1.13.1.js:1544
Function
sortOrder
( a, b )
docs/0.4.x/_static/jquery-3.5.1.js:562
Function
sortOrder
( a, b )
docs/1.0.x/_static/jquery-3.5.1.js:562
Function
sortOrder
( a, b )
docs/0.3.x/_static/jquery-3.5.1.js:562
Function
sortOrder
( a, b )
docs/1.1.x/_static/jquery-3.5.1.js:562
Function
sortOrder
( a, b )
docs/1.2.x/_static/jquery-3.6.0.js:566
Function
spamSpan
()
docs/2.1.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/0.4.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/1.0.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/src/_static/js/spamspan.js:31
Function
spamSpan
()
docs/0.3.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/1.1.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/1.2.x/_static/js/spamspan.js:31
Function
spamSpan
()
docs/2.0.x/_static/js/spamspan.js:31
Method
sparse
(self)
dscribe/descriptors/descriptor.py:90
Method
species
(self)
dscribe/descriptors/lmbtr.py:225
Method
species
(self)
dscribe/descriptors/mbtr.py:305
Method
species
(self)
dscribe/descriptors/acsf.py:227
Method
species
(self)
dscribe/descriptors/soap.py:826
Function
splitQuery
(query)
docs/0.4.x/_static/language_data.js:278
Function
splitQuery
(query)
docs/1.0.x/_static/language_data.js:278
Function
splitQuery
(query)
docs/0.3.x/_static/language_data.js:278
Function
splitQuery
(query)
docs/1.1.x/_static/language_data.js:278
Function
sr
(n,r,t)
docs/1.2.x/_static/underscore.js:6
Function
stopPropagationCallback
( e )
docs/0.4.x/_static/jquery-3.5.1.js:8619
Function
stopPropagationCallback
( e )
docs/1.0.x/_static/jquery-3.5.1.js:8619
Function
stopPropagationCallback
( e )
docs/0.3.x/_static/jquery-3.5.1.js:8619
Function
stopPropagationCallback
( e )
docs/1.1.x/_static/jquery-3.5.1.js:8619
Function
stopPropagationCallback
( e )
docs/1.2.x/_static/jquery-3.6.0.js:8625
Function
superMatcher
( seed, context, xml, results, outermost )
docs/0.4.x/_static/jquery-3.5.1.js:2670
Function
superMatcher
( seed, context, xml, results, outermost )
docs/1.0.x/_static/jquery-3.5.1.js:2670
Function
superMatcher
( seed, context, xml, results, outermost )
docs/0.3.x/_static/jquery-3.5.1.js:2670
Function
superMatcher
( seed, context, xml, results, outermost )
docs/1.1.x/_static/jquery-3.5.1.js:2670
Function
superMatcher
( seed, context, xml, results, outermost )
docs/1.2.x/_static/jquery-3.6.0.js:2674
Function
tap
(obj, interceptor)
docs/1.1.x/_static/underscore-1.12.0.js:638
Function
tap
(obj, interceptor)
docs/1.2.x/_static/underscore-1.13.1.js:638
Function
template
(text, settings, oldSettings)
docs/1.1.x/_static/underscore-1.12.0.js:875
Function
template
(text, settings, oldSettings)
docs/1.2.x/_static/underscore-1.13.1.js:882
Function
test_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
Function
test_atoms_to_system
Tests that an ASE Atoms is succesfully converted to a System object.
tests/test_general.py:413
Function
test_average_inner
Tests the inner averaging (averaging done before calculating power spectrum).
tests/test_soap.py:663
Function
test_average_outer
Tests the outer averaging (averaging done after calculating power spectrum).
tests/test_soap.py:624
Function
test_basis
(setup)
tests/test_mbtr.py:138
Function
test_basis
(setup)
tests/test_lmbtr.py:139
Function
test_basis
()
tests/test_acsf.py:113
Function
test_basis
(rbf)
tests/test_soap.py:332
Function
test_cdf
Test that the implementation of the gaussian value through the cumulative distribution function works as expected.
tests/test_general.py:342
Function
test_cell
(cell)
tests/test_acsf.py:92
Function
test_cell
(cell)
tests/test_soap.py:305
Function
test_cell_list
Tests that the cell list implementation returns identical results with the naive calculation.
tests/test_general.py:222
Function
test_cell_wrap
Test that coordinates are correctly wrapped inside the cell.
tests/test_general.py:106
Function
test_centers
()
tests/test_lmbtr.py:180
Function
test_centers
()
tests/test_soap.py:327
Function
test_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
Function
test_create
Tests different valid and invalid create values.
tests/test_ewaldsummatrix.py:137
Function
test_crossover
Tests that disabling/enabling crossover works as expected.
tests/test_soap.py:592
Function
test_derivatives_analytical
(normalization, geometry, grid, weighting, periodic)
tests/test_mbtr.py:233
Function
test_derivatives_analytical
(pbc, attach, average, rbf, compression)
tests/test_soap.py:362
Function
test_derivatives_analytical
()
tests/test_valle_oganov.py:81
Function
test_derivatives_exclude
(method)
tests/test_mbtr.py:321
Function
test_derivatives_exclude
(method)
tests/test_ewaldsummatrix.py:131
Function
test_derivatives_exclude
(method)
tests/test_lmbtr.py:164
Function
test_derivatives_exclude
(method)
tests/test_acsf.py:129
Function
test_derivatives_exclude
(method)
tests/test_coulombmatrix.py:169
Function
test_derivatives_exclude
(method)
tests/test_soap.py:383
Function
test_derivatives_exclude
(method)
tests/test_sinematrix.py:114
Function
test_derivatives_exclude
(method)
tests/test_valle_oganov.py:91
Function
test_derivatives_include
(method)
tests/test_mbtr.py:316
Function
test_derivatives_include
(method)
tests/test_ewaldsummatrix.py:126
Function
test_derivatives_include
(method)
tests/test_lmbtr.py:159
Function
test_derivatives_include
(method)
tests/test_acsf.py:124
Function
test_derivatives_include
(method)
tests/test_coulombmatrix.py:164
Function
test_derivatives_include
(method)
tests/test_soap.py:378
Function
test_derivatives_include
(method)
tests/test_sinematrix.py:109
Function
test_derivatives_include
(method)
tests/test_valle_oganov.py:86
Function
test_derivatives_numerical
(periodic, normalization, geometry, grid, weighting)
tests/test_mbtr.py:269
Function
test_derivatives_numerical
(permutation)
tests/test_ewaldsummatrix.py:117
Function
test_derivatives_numerical
(pbc, attach)
tests/test_lmbtr.py:154
Function
test_derivatives_numerical
(pbc, attach)
tests/test_acsf.py:119
Function
test_derivatives_numerical
(permutation)
tests/test_coulombmatrix.py:159
Function
test_derivatives_numerical
(pbc, attach, average, rbf, compression)
tests/test_soap.py:344
Function
test_derivatives_numerical
(permutation)
tests/test_sinematrix.py:104
Function
test_derivatives_numerical
()
tests/test_valle_oganov.py:77
Function
test_derivatives_valle_oganov
(geometry, grid, weighting, method)
tests/test_mbtr.py:304
Function
test_difference
Tests that the similarity is correct.
tests/test_kernels.py:9
Function
test_distances
Tests that the periodicity is taken into account when calculating distances.
tests/test_general.py:40
Function
test_dtype
(dtype, sparse)
tests/test_mbtr.py:92
Function
test_dtype
(dtype, sparse)
tests/test_lmbtr.py:84
Function
test_dtype
(dtype, sparse)
tests/test_acsf.py:80
Function
test_dtype
(dtype, sparse)
tests/test_soap.py:284
Function
test_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
Function
test_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
Function
test_exceptions
Tests different invalid parameters that should raise an exception.
tests/test_mbtr.py:584
Function
test_exceptions
Tests different invalid parameters that should raise an exception.
tests/test_lmbtr.py:291
← previous
next →
2,201–2,300 of 2,448, ranked by callers