Now more method related data is parsed.

parser/parser-cp2k/cp2kparser/versions/cp2k262/commonmatcher.py

@@ -37,6 +37,7 @@ class CommonMatcher(object):
             'section_XC_functionals': CachingLevel.ForwardAndCache,
             'self_interaction_correction_method': CachingLevel.Cache,
             'x_cp2k_section_programinformation': CachingLevel.ForwardAndCache,
+            'x_cp2k_section_quickstep_settings': CachingLevel.ForwardAndCache,
         }
 
         #=======================================================================
@@ -189,11 +190,14 @@ class CommonMatcher(object):
     def quickstep_header(self):
         return SM( " *******************************************************************************".replace("*", "\*"),
             forwardMatch=True,
+            sections=["x_cp2k_section_quickstep_settings"],
             subMatchers=[
                 SM( " DFT\|",
                     forwardMatch=True,
                     subMatchers=[
+                        SM( " DFT\| Spin restricted Kohn-Sham (RKS) calculation\s+(?P<x_cp2k_spin_restriction>{})".format(self.regex_word)),
                         SM( " DFT\| Multiplicity\s+(?P<spin_target_multiplicity>{})".format(self.regex_i)),
+                        SM( " DFT\| Number of spin states\s+(?P<number_of_spin_channels>{})".format(self.regex_i)),
                         SM( " DFT\| Charge\s+(?P<total_charge>{})".format(self.regex_i)),
                         SM( " DFT\| Self-interaction correction \(SIC\)\s+(?P<self_interaction_correction_method>[^\n]+)"),
                     ],
@@ -231,6 +235,16 @@ class CommonMatcher(object):
                             otherMetaInfo=["atom_labels", "atom_positions"]
                         )
                     ]
+                ),
+                SM( " SCF PARAMETERS",
+                    forwardMatch=True,
+                    subMatchers=[
+                        SM( " SCF PARAMETERS         Density guess:\s+{}".format(self.regex_eol)),
+                        SM( "                        max_scf:\s+(?P<scf_max_iteration>{})".format(self.regex_i)),
+                        SM( "                        max_scf_history:\s+{}".format(self.regex_i)),
+                        SM( "                        max_diis:\s+{}".format(self.regex_i)),
+                        SM( "                        eps_scf:\s+(?P<scf_threshold_energy_change>{})".format(self.regex_f)),
+                    ]
                 )
             ]
         )
@@ -243,13 +257,6 @@ class CommonMatcher(object):
         if number_of_atoms is not None:
             self.cache_service["number_of_atoms"] = number_of_atoms
 
-    def onClose_section_run(self, backend, gIndex, section):
-        """Information that is pushed regardless at the end of parsing.
-        Contains also information that is totally agnostic on the calculation
-        contents, like program_basis_set_type.
-        """
-        backend.addValue("program_basis_set_type", "gaussian")
-
     def onClose_section_method(self, backend, gIndex, section):
         """When all the functional definitions have been gathered, matches them
         with the nomad correspondents and combines into one single string which
@@ -276,6 +283,10 @@ class CommonMatcher(object):
         except:
             pass
 
+    def onClose_x_cp2k_section_quickstep_settings(self, backend, gIndex, section):
+        backend.addValue("program_basis_set_type", "gaussian")
+        # backend.addValue("electronic_structure_method", "DFT")
+
     def onClose_x_cp2k_section_programinformation(self, backend, gIndex, section):
         input_file = section.get_latest_value("x_cp2k_input_filename")
         self.file_service.set_file_id(input_file, "input")

parser/parser-cp2k/cp2kparser/versions/cp2k262/inputparser.py

@@ -64,6 +64,7 @@ class CP2KInputParser(BasicParser):
         self.cache_service.add("vel_add_last")
         self.cache_service.add("each_geo_opt")
         self.cache_service.add("traj_add_last")
+        self.cache_service.add("electronic_structure_method")
 
     def parse(self):
 
@@ -215,6 +216,10 @@ class CP2KInputParser(BasicParser):
         pint_vel_unit = self.get_pint_unit_string(vel_unit)
         self.cache_service["velocity_unit"] = pint_vel_unit
 
+        #=======================================================================
+        # See if some more exotic calculation is requested (e.g. MP2, DFT+U, GW, RPA)
+
+
         #=======================================================================
         # Stress tensor calculation method
         stress_tensor_method = self.input_tree.get_keyword("FORCE_EVAL/STRESS_TENSOR")

test/unittests/cp2k_2.6.2/run_tests.py

@@ -281,6 +281,18 @@ class TestEnergyForce(unittest.TestCase):
         expected_result = convert_unit(np.array(-32.2320848878), "hartree")
         self.assertTrue(np.array_equal(result[0], expected_result))
 
+    def test_scf_max_iteration(self):
+        result = self.results["scf_max_iteration"]
+        self.assertEqual(result, 300)
+
+    def test_scf_threshold_energy_change(self):
+        result = self.results["scf_threshold_energy_change"]
+        self.assertEqual(result, 1.00E-07)
+
+    def test_number_of_spin_channels(self):
+        result = self.results["number_of_spin_channels"]
+        self.assertEqual(result, 1)
+
     def test_energy_change_scf_iteration(self):
         energy_change = self.results["energy_change_scf_iteration"]
         expected_result = convert_unit(np.array(-3.22E+01), "hartree")