e5090e89fb87bb96c2746d5e933f6ad772a3b508,dscribe/descriptors/ewaldsummatrix.py,EwaldSumMatrix,create,#EwaldSumMatrix#Any#Any#Any#Any#Any#Any#Any#Any#,66
Before Change
systems.
// If single system given, skip the parallelization
if isinstance(system, (Atoms, System)):
return self.create_single(system, accuracy, w, rcut, gcut, a)
else:
self._check_system_list(system)
// Combine input arguments
n_samples = len(system)
if np.ndim(accuracy) == 0:
accuracy = n_samples * [accuracy]
if np.ndim(w) == 0:
After Change
returned. The first dimension is determined by the amount of
systems.
if isinstance(system, (Atoms, System)):
system = [system]
// Check input validity
for s in system:
if len(s) > self.n_atoms_max:
raise ValueError(
"One of the given systems has more atoms ({}) than allowed "
"by n_atoms_max ({}).".format(len(s), self.n_atoms_max)
)
// If single system given, skip the parallelization
if len(system) == 1:
return self.create_single(system[0], accuracy, w, rcut, gcut, a)
// Combine input arguments
n_samples = len(system)
if np.ndim(accuracy) == 0:
accuracy = n_samples * [accuracy]
if np.ndim(w) == 0:
In pattern: SUPERPATTERN
Frequency: 3
Non-data size: 27
Instances
Project Name: SINGROUP/dscribe
Commit Name: e5090e89fb87bb96c2746d5e933f6ad772a3b508
Time: 2021-02-21
Author: lauri.himanen@gmail.com
File Name: dscribe/descriptors/ewaldsummatrix.py
Class Name: EwaldSumMatrix
Method Name: create
Project Name: SINGROUP/dscribe
Commit Name: e5090e89fb87bb96c2746d5e933f6ad772a3b508
Time: 2021-02-21
Author: lauri.himanen@gmail.com
File Name: dscribe/descriptors/coulombmatrix.py
Class Name: CoulombMatrix
Method Name: create
Project Name: SINGROUP/dscribe
Commit Name: e5090e89fb87bb96c2746d5e933f6ad772a3b508
Time: 2021-02-21
Author: lauri.himanen@gmail.com
File Name: dscribe/descriptors/sinematrix.py
Class Name: SineMatrix
Method Name: create