From 396c9ff84782119915ef312e22f0e5fbca74c10c Mon Sep 17 00:00:00 2001 From: alphalm4 Date: Wed, 15 Apr 2026 21:19:46 +0900 Subject: [PATCH] switch to np.ravel to meet newer ase convention --- tests/lammps_tests/test_mliap.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) 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']],