diff --git a/tests/lammps_tests/test_mliap.py b/tests/lammps_tests/test_mliap.py index e087659b..1baccc8e 100644 --- a/tests/lammps_tests/test_mliap.py +++ b/tests/lammps_tests/test_mliap.py @@ -197,7 +197,7 @@ def _lammps_results_to_atoms(lammps_log, force_dump): 'lmp_dump': force_dump, } # atomic energy read - latoms.calc.results['energies'] = latoms.arrays['c_pa'][:, 0] + latoms.calc.results['energies'] = np.ravel(latoms.arrays['c_pa']) stress = np.array( [ [lmp_log['Pxx'], lmp_log['Pxy'], lmp_log['Pxz']],