dscribe package

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Submodules

dscribe.ext module

class dscribe.ext.ACSFWrapper(self: dscribe.ext.ACSFWrapper, arg0: float, arg1: list[list[float]], arg2: list[float], arg3: list[list[float]], arg4: list[list[float]], arg5: list[int], arg6: bool)

Bases: pybind11_object

property atomic_numbers
create(self: dscribe.ext.ACSFWrapper, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.int32]) None
property g2_params
property g3_params
property g4_params
property g5_params
get_number_of_features(self: dscribe.ext.ACSFWrapper) int
property n_g2
property n_g3
property n_g4
property n_g5
property n_type_pairs
property n_types
property r_cut
class dscribe.ext.CellList(self: dscribe.ext.CellList, arg0: numpy.ndarray[numpy.float64], arg1: float)

Bases: pybind11_object

get_neighbours_for_index(self: dscribe.ext.CellList, arg0: int) CellListResult
get_neighbours_for_position(self: dscribe.ext.CellList, arg0: float, arg1: float, arg2: float) CellListResult
class dscribe.ext.CellListResult(self: dscribe.ext.CellListResult)

Bases: pybind11_object

property distances
property distances_squared
property indices
class dscribe.ext.CoulombMatrix(self: dscribe.ext.CoulombMatrix, arg0: int, arg1: str, arg2: float, arg3: int)

Bases: pybind11_object

create(self: dscribe.ext.CoulombMatrix, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool]) None
derivatives_numerical(self: dscribe.ext.CoulombMatrix, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.int32], arg7: bool) None
class dscribe.ext.ExtendedSystem(self: dscribe.ext.ExtendedSystem)

Bases: pybind11_object

property atomic_numbers
property indices
property positions
class dscribe.ext.MBTRWrapper(self: dscribe.ext.MBTRWrapper, arg0: dict[int, int], arg1: int, arg2: list[list[int]])

Bases: pybind11_object

get_k1(self: dscribe.ext.MBTRWrapper, arg0: numpy.ndarray[numpy.float64], arg1: list[int], arg2: str, arg3: str, arg4: dict[str, float], arg5: float, arg6: float, arg7: float, arg8: int) None
get_k2(self: dscribe.ext.MBTRWrapper, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: bool, arg3: bool, arg4: list[int], arg5: list[list[float]], arg6: list[list[float]], arg7: list[list[int]], arg8: str, arg9: str, arg10: dict[str, float], arg11: float, arg12: float, arg13: float, arg14: int) None
get_k2_local(self: dscribe.ext.MBTRWrapper, arg0: list[int], arg1: list[int], arg2: list[list[float]], arg3: list[list[int]], arg4: str, arg5: str, arg6: dict[str, float], arg7: float, arg8: float, arg9: float, arg10: int) list[dict[str, list[float]]]
get_k3(self: dscribe.ext.MBTRWrapper, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: bool, arg3: bool, arg4: list[int], arg5: list[list[float]], arg6: list[list[float]], arg7: list[list[int]], arg8: str, arg9: str, arg10: dict[str, float], arg11: float, arg12: float, arg13: float, arg14: int) None
get_k3_local(self: dscribe.ext.MBTRWrapper, arg0: list[int], arg1: list[int], arg2: list[list[float]], arg3: list[list[int]], arg4: str, arg5: str, arg6: dict[str, float], arg7: float, arg8: float, arg9: float, arg10: int) list[dict[str, list[float]]]
class dscribe.ext.SOAPGTO(self: dscribe.ext.SOAPGTO, arg0: float, arg1: int, arg2: int, arg3: float, arg4: dict, arg5: str, arg6: float, arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.float64], arg9: bool, arg10: str, arg11: numpy.ndarray[numpy.float64], arg12: numpy.ndarray[numpy.float64])

Bases: pybind11_object

create(*args, **kwargs)

Overloaded function.

  1. create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64]) -> None

  2. create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.float64]) -> None

  3. create(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: CellList) -> None

derivatives_analytical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[numpy.float64], arg6: numpy.ndarray[numpy.int32], arg7: numpy.ndarray[numpy.float64], arg8: numpy.ndarray[bool], arg9: numpy.ndarray[numpy.float64], arg10: numpy.ndarray[numpy.int32], arg11: numpy.ndarray[numpy.int32], arg12: bool, arg13: bool) None
derivatives_numerical(self: dscribe.ext.SOAPGTO, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.float64], arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.int32], arg9: bool, arg10: bool) None
class dscribe.ext.SOAPPolynomial(self: dscribe.ext.SOAPPolynomial, arg0: float, arg1: int, arg2: int, arg3: float, arg4: dict, arg5: str, arg6: float, arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.float64], arg9: bool, arg10: str, arg11: numpy.ndarray[numpy.float64], arg12: numpy.ndarray[numpy.float64])

Bases: pybind11_object

create(*args, **kwargs)

Overloaded function.

  1. create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64]) -> None

  2. create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: numpy.ndarray[bool], arg5: numpy.ndarray[numpy.float64]) -> None

  3. create(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.int32], arg3: numpy.ndarray[numpy.float64], arg4: CellList) -> None

derivatives_numerical(self: dscribe.ext.SOAPPolynomial, arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.float64], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[numpy.int32], arg4: numpy.ndarray[numpy.float64], arg5: numpy.ndarray[bool], arg6: numpy.ndarray[numpy.float64], arg7: numpy.ndarray[numpy.int32], arg8: numpy.ndarray[numpy.int32], arg9: bool, arg10: bool) None
dscribe.ext.extend_system(arg0: numpy.ndarray[numpy.float64], arg1: numpy.ndarray[numpy.int32], arg2: numpy.ndarray[numpy.float64], arg3: numpy.ndarray[bool], arg4: float) ExtendedSystem

Create a periodically extended system.

Module contents

Copyright 2019 DScribe developers

Licensed under the Apache License, Version 2.0 (the “License”); you may not use this file except in compliance with the License. You may obtain a copy of the License at

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an “AS IS” BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.