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:
Italian Trulli
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