Merge pull request #354 from pyiron/vasp-stress

VASP doesn't save stresses to HDF when run on ISIF=2 (default)

pyiron_atomistics/vasp/base.py

@@ -1946,6 +1946,7 @@ def collect(self, directory=os.getcwd(), sorted_indices=None):
                 vasprun_working = True
         if outcar_working:
             log_dict["temperature"] = self.outcar.parse_dict["temperatures"]
+            log_dict["stresses"] = self.outcar.parse_dict["stresses"]
             log_dict["pressures"] = self.outcar.parse_dict["pressures"]
             log_dict["elastic_constants"] = self.outcar.parse_dict["elastic_constants"]
             self.generic_output.dft_log_dict["n_elect"] = self.outcar.parse_dict[
@@ -2017,6 +2018,7 @@ def collect(self, directory=os.getcwd(), sorted_indices=None):
                 raise VaspCollectError("Error in parsing OUTCAR")
             log_dict["energy_tot"] = self.outcar.parse_dict["energies"]
             log_dict["temperature"] = self.outcar.parse_dict["temperatures"]
+            log_dict["stresses"] = self.outcar.parse_dict["stresses"]
             log_dict["pressures"] = self.outcar.parse_dict["pressures"]
             log_dict["forces"] = self.outcar.parse_dict["forces"]
             log_dict["positions"] = self.outcar.parse_dict["positions"]

pyiron_atomistics/vasp/outcar.py

@@ -91,7 +91,7 @@ def from_file(self, filename="OUTCAR"):
         self.parse_dict["fermi_level"] = fermi_level
         self.parse_dict["scf_dipole_moments"] = scf_moments
         self.parse_dict["kin_energy_error"] = kin_energy_error
-        self.parse_dict["stresses"] = stresses
+        self.parse_dict["stresses"] = stresses * KBAR_TO_EVA
         self.parse_dict["irreducible_kpoints"] = irreducible_kpoints
         self.parse_dict["magnetization"] = magnetization
         self.parse_dict["final_magmoms"] = final_magmom_lst