Merge remote-tracking branch 'origin/vasp_resources' into energy_comp…

…onents

# Conflicts:
#	pyiron_atomistics/vasp/outcar.py

pyiron_atomistics/vasp/outcar.py

@@ -69,6 +69,11 @@ def from_file(self, filename="OUTCAR"):
         )
         elastic_constants = self.get_elastic_constants(filename=filename, lines=lines)
         energy_components = self.get_energy_components(filename=filename, lines=lines)
+        cpu_time = self.get_cpu_time(filename=filename, lines=lines)
+        user_time = self.get_user_time(filename=filename, lines=lines)
+        system_time = self.get_system_time(filename=filename, lines=lines)
+        elapsed_time = self.get_elapsed_time(filename=filename, lines=lines)
+        memory_used = self.get_memory_used(filename=filename, lines=lines)
         try:
             (
                 irreducible_kpoints,
@@ -111,6 +116,13 @@ def from_file(self, filename="OUTCAR"):
         self.parse_dict["cbm_list"] = cbm_list
         self.parse_dict["elastic_constants"] = elastic_constants
         self.parse_dict["energy_components"] = energy_components
+        self.parse_dict["resources"] = {
+            "cpu_time": cpu_time,
+            "user_time": user_time,
+            "system_time": system_time,
+            "elapsed_time": elapsed_time,
+            "memory_used": memory_used,
+        }
         try:
             self.parse_dict["pressures"] = (
                 np.average(stresses[:, 0:3], axis=1) * KBAR_TO_EVA
@@ -786,6 +798,106 @@ def get_nelect(filename="OUTCAR", lines=None):
             if nelect_trigger in line:
                 return float(line.split()[2])
 
+    @staticmethod
+    def get_cpu_time(filename="OUTCAR", lines=None):
+        """
+        Returns the total CPU time in seconds
+
+        Args:
+            filename (str): OUTCAR filename
+            lines (list/None): lines read from the file
+
+        Returns:
+            float: CPU time in seconds
+
+        """
+        nelect_trigger = "Total CPU time used (sec):"
+        lines = _get_lines_from_file(filename=filename, lines=lines)
+        for i, line in enumerate(lines):
+            line = line.strip()
+            if nelect_trigger in line:
+                return float(line.split()[-1])
+
+    @staticmethod
+    def get_user_time(filename="OUTCAR", lines=None):
+        """
+        Returns the User time in seconds
+
+        Args:
+            filename (str): OUTCAR filename
+            lines (list/None): lines read from the file
+
+        Returns:
+            float: User time in seconds
+
+        """
+        nelect_trigger = "User time (sec):"
+        lines = _get_lines_from_file(filename=filename, lines=lines)
+        for i, line in enumerate(lines):
+            line = line.strip()
+            if nelect_trigger in line:
+                return float(line.split()[-1])
+
+    @staticmethod
+    def get_system_time(filename="OUTCAR", lines=None):
+        """
+        Returns the system time in seconds
+
+        Args:
+            filename (str): OUTCAR filename
+            lines (list/None): lines read from the file
+
+        Returns:
+            float: system time in seconds
+
+        """
+        nelect_trigger = "System time (sec):"
+        lines = _get_lines_from_file(filename=filename, lines=lines)
+        for i, line in enumerate(lines):
+            line = line.strip()
+            if nelect_trigger in line:
+                return float(line.split()[-1])
+
+    @staticmethod
+    def get_elapsed_time(filename="OUTCAR", lines=None):
+        """
+        Returns the elapsed time in seconds
+
+        Args:
+            filename (str): OUTCAR filename
+            lines (list/None): lines read from the file
+
+        Returns:
+            float: elapsed time in seconds
+
+        """
+        nelect_trigger = "Elapsed time (sec):"
+        lines = _get_lines_from_file(filename=filename, lines=lines)
+        for i, line in enumerate(lines):
+            line = line.strip()
+            if nelect_trigger in line:
+                return float(line.split()[-1])
+
+    @staticmethod
+    def get_memory_used(filename="OUTCAR", lines=None):
+        """
+        Returns the maximum memory used during the simulation in kB
+
+        Args:
+            filename (str): OUTCAR filename
+            lines (list/None): lines read from the file
+
+        Returns:
+            float: Maximum memory used in kB
+
+        """
+        nelect_trigger = "Maximum memory used (kb):"
+        lines = _get_lines_from_file(filename=filename, lines=lines)
+        for i, line in enumerate(lines):
+            line = line.strip()
+            if nelect_trigger in line:
+                return float(line.split()[-1])
+
     @staticmethod
     def get_number_of_atoms(filename="OUTCAR", lines=None):
         """

tests/vasp/test_outcar.py

@@ -554,6 +554,101 @@ def test_get_positions_and_forces(self):
                 self.assertEqual(positions.__str__(), output[0].__str__())
                 self.assertEqual(forces.__str__(), output[1].__str__())
 
+    def test_get_memory_used(self):
+        memory_usage_dict = {
+            1: 29757440.0,
+            2: 39524.0,
+            3: 42936.0,
+            4: 24162304.0,
+            5: 54948.0,
+            6: None,
+            7: 463144.0,
+            8: 0.0,
+            9: 787952.0,
+            10: 1036056.0,
+        }
+        for filename in self.file_list:
+            self.assertEqual(
+                self.outcar_parser.get_memory_used(filename),
+                memory_usage_dict[int(filename.split("/OUTCAR_")[-1])]
+            )
+
+    def test_get_cpu_time(self):
+        cpu_time_dict = {
+            1: 3.543,
+            2: 0.426,
+            3: 0.761,
+            4: 1.98,
+            5: 1.7,
+            6: None,
+            7: 2705.081,
+            8: 11374.639,
+            9: 20.894,
+            10: 225.942,
+        }
+        for filename in self.file_list:
+            self.assertEqual(
+                self.outcar_parser.get_cpu_time(filename),
+                cpu_time_dict[int(filename.split("/OUTCAR_")[-1])]
+            )
+
+    def test_get_user_time(self):
+        user_time_dict = {
+            1: 3.439,
+            2: 0.336,
+            3: 0.68,
+            4: 1.902,
+            5: 1.591,
+            6: None,
+            7: 2679.4,
+            8: 11373.883,
+            9: 20.347,
+            10: 222.991,
+        }
+        for filename in self.file_list:
+            self.assertEqual(
+                self.outcar_parser.get_user_time(filename),
+                user_time_dict[int(filename.split("/OUTCAR_")[-1])]
+            )
+
+    def test_get_system_time(self):
+        system_time_dict = {
+            1: 0.104,
+            2: 0.089,
+            3: 0.081,
+            4: 0.078,
+            5: 0.108,
+            6: None,
+            7: 25.68,
+            8: 0.756,
+            9: 0.548,
+            10: 2.952,
+        }
+        for filename in self.file_list:
+            self.assertEqual(
+                self.outcar_parser.get_system_time(filename),
+                system_time_dict[int(filename.split("/OUTCAR_")[-1])]
+            )
+
+    def test_get_elapsed_time(self):
+        elapsed_time_dict = {
+            1: 2.117,
+            2: 2.136,
+            3: 3.314,
+            4: 1.19,
+            5: 3.512,
+            6: None,
+            7: 2716.647,
+            8: 11382.323,
+            9: 21.06,
+            10: 226.501,
+        }
+        for filename in self.file_list:
+            self.assertEqual(
+                self.outcar_parser.get_elapsed_time(filename),
+                elapsed_time_dict[int(filename.split("/OUTCAR_")[-1])]
+            )
+
     def test_get_positions(self):
         for filename in self.file_list:
             output = self.outcar_parser.get_positions(filename)