diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py index c0cf350f1..5e807241d 100644 --- a/pyiron_atomistics/vasp/base.py +++ b/pyiron_atomistics/vasp/base.py @@ -2075,9 +2075,7 @@ def collect(self, directory=os.getcwd(), sorted_indices=None): if vasprun_working: log_dict["forces"] = self.vp_new.vasprun_dict["forces"] log_dict["cells"] = self.vp_new.vasprun_dict["cells"] - log_dict["volume"] = [ - np.linalg.det(cell) for cell in self.vp_new.vasprun_dict["cells"] - ] + log_dict["volume"] = np.linalg.det(self.vp_new.vasprun_dict["cells"]) # log_dict["total_energies"] = self.vp_new.vasprun_dict["total_energies"] log_dict["energy_tot"] = self.vp_new.vasprun_dict["total_energies"] if "kinetic_energies" in self.vp_new.vasprun_dict.keys(): diff --git a/tests/vasp/test_vasp_import.py b/tests/vasp/test_vasp_import.py index 569251d8d..501897339 100644 --- a/tests/vasp/test_vasp_import.py +++ b/tests/vasp/test_vasp_import.py @@ -98,6 +98,11 @@ def test_output(self): ham = self.project.inspect("full_job_sample") self.assertEqual(ham["output/generic/dft/energy_free"][-1], -17.7379867884) self.assertIsInstance(ham["output/charge_density"].to_object(), VaspVolumetricData) + with ham.project_hdf5.open("output/generic") as h_gen: + for node in h_gen.list_nodes(): + if h_gen[node] is not None: + self.assertIsInstance(h_gen[node], np.ndarray, + f"output/generic/{node} is not stored as a numpy array") if __name__ == "__main__":