added missing conversion for stress

include/tadah/mlip/dataset_readers/vasp_outcar_reader.h

@@ -72,6 +72,7 @@ public:
 
 private:
   std::string raw_data_;  // Stores raw file data
+  double s_conv = 6.241509074e-4; // kbar -> eV/A^3
 };
 
 #endif // VASP_OUTCAR_READER_H

include/tadah/mlip/dataset_readers/vasp_vasprun_reader.h

@@ -159,6 +159,7 @@ protected:
 private:
   Structure _s; ///< Internal structure representation.
   bool stress_tensor_bool = false; ///< Flag indicating stress tensor presence.
+  double s_conv = 6.241509074e-4; // kbar -> eV/A^3
 };
 
 #endif // VASP_VASPRUN_READER_H

src/vasp_outcar_reader.cpp

@@ -110,6 +110,7 @@ void VaspOutcarReader::parse_data() {
         s.stress(0,1) = s.stress(1,0) = row[3]; // xy
         s.stress(1,2) = s.stress(2,1) = row[4]; // yz
         s.stress(0,2) = s.stress(2,0) = row[5]; // zx
+        s.stress *= s_conv;
       }
     }
 

src/vasp_vasprun_reader.cpp

@@ -141,6 +141,7 @@ void VaspVasprunReader::extract_stress_tensor(rx::xml_node<> *calculation_node)
           _s.stress(r, 0) = x;
           _s.stress(r, 1) = y;
           _s.stress(r, 2) = z;
+          _s.stress *= s_conv;
         } else {
           std::cerr << "Error parsing stress tensor components." << std::endl;
         }