Fixed the issue with mixed basis set types.

parser/parser-nwchem/nwchemparser/regtest/nwchem_6.6/run_tests.py

@@ -68,6 +68,10 @@ class TestDFTGaussianEnergy(unittest.TestCase):
         result = self.results["program_version"]
         self.assertEqual(result, "6.6")
 
+    def test_program_basis_set_type(self):
+        result = self.results["program_basis_set_type"]
+        self.assertEqual(result, "gaussians")
+
     def test_xc_functional(self):
         result = self.results["XC_functional"]
         self.assertEqual(result, "1.0*MGGA_C_TPSS+1.0*MGGA_X_TPSS")
@@ -207,6 +211,10 @@ class TestDFTGaussianForce(unittest.TestCase):
         result = self.results["configuration_periodic_dimensions"]
         self.assertTrue(np.array_equal(result, np.array([False, False, False])))
 
+    def test_program_basis_set_type(self):
+        result = self.results["program_basis_set_type"]
+        self.assertEqual(result, "gaussians")
+
     def test_electronic_structure_method(self):
         result = self.results["electronic_structure_method"]
         self.assertEqual(result, "DFT")
@@ -236,6 +244,10 @@ class TestDFTGaussianGeoOpt(unittest.TestCase):
     def setUpClass(cls):
         cls.results = get_results("dft_gaussian/geo_opt", "section_run")
 
+    def test_program_basis_set_type(self):
+        result = self.results["program_basis_set_type"]
+        self.assertEqual(result, "gaussians")
+
     def test_configuration_periodic_dimensions(self):
         result = self.results["configuration_periodic_dimensions"][0]
         self.assertTrue(np.array_equal(result, np.array([False, False, False])))
@@ -414,6 +426,10 @@ class TestDFTGaussianMD(unittest.TestCase):
             "K"
         )
 
+    def test_program_basis_set_type(self):
+        result = self.results["program_basis_set_type"]
+        self.assertEqual(result, "gaussians")
+
     def get_system(self, index):
         scc = self.get_scc(index)
         system_ref = scc["single_configuration_calculation_to_system_ref"]
@@ -636,6 +652,10 @@ class TestDFTPWEnergy(unittest.TestCase):
         result = self.results["program_name"]
         self.assertEqual(result, "NWChem")
 
+    def test_program_basis_set_type(self):
+        result = self.results["program_basis_set_type"]
+        self.assertEqual(result, "plane waves")
+
     def test_configuration_periodic_dimensions(self):
         result = self.results["configuration_periodic_dimensions"][0]
         self.assertTrue(np.array_equal(result, np.array([True, True, True])))

parser/parser-nwchem/nwchemparser/versions/nwchem66/mainparser.py

@@ -21,6 +21,7 @@ class NWChemMainParser(MainHierarchicalParser):
         # Cache for storing current method settings
         self.method_cache = CacheService(self.parser_context)
         self.method_cache.add("single_configuration_to_calculation_method_ref", single=False, update=False)
+        self.method_cache.add("program_basis_set_type", single=True, update=False)
 
         # Cache for storing current sampling method settings
         self.sampling_method_cache = CacheService(self.parser_context)
@@ -80,7 +81,7 @@ class NWChemMainParser(MainHierarchicalParser):
                     subMatchers=[
                         self.energy_force_gaussian_task(),
                         self.energy_force_pw_task(),
-                        self.geo_opt_module(),
+                        self.gaussian_geo_opt_module(),
                         self.dft_gaussian_md_task(),
                     ]
                 ),
@@ -107,6 +108,7 @@ class NWChemMainParser(MainHierarchicalParser):
 
     def energy_force_gaussian_task(self):
         return SM( "                                 NWChem DFT Module",
+            startReAction=self.set_gaussian_basis,
             forwardMatch=True,
             subMatchers=[
                 self.dft_calculation_full(),
@@ -117,6 +119,7 @@ class NWChemMainParser(MainHierarchicalParser):
     def energy_force_pw_task(self):
         return SM( "          \*               NWPW PSPW Calculation              \*",
             sections=["section_single_configuration_calculation", "section_system", "section_method"],
+            startReAction=self.set_plane_wave_basis,
             fixedStartValues={
                 "electronic_structure_method": "DFT",
             },
@@ -162,8 +165,9 @@ class NWChemMainParser(MainHierarchicalParser):
             ],
         )
 
-    def geo_opt_module(self):
+    def gaussian_geo_opt_module(self):
         return SM( "                           NWChem Geometry Optimization",
+            startReAction=self.set_gaussian_basis,
             sections=["section_frame_sequence", "section_sampling_method", "x_nwchem_section_geo_opt_module"],
             subFlags=SM.SubFlags.Sequenced,
             subMatchers=[
@@ -221,6 +225,7 @@ class NWChemMainParser(MainHierarchicalParser):
 
     def dft_gaussian_md_task(self):
         return SM( "                                 NWChem QMD Module",
+            startReAction=self.set_gaussian_basis,
             sections=["section_frame_sequence", "section_sampling_method", "x_nwchem_section_qmd_module"],
             subMatchers=[
                 SM("                                QMD Run Parameters",
@@ -421,7 +426,8 @@ class NWChemMainParser(MainHierarchicalParser):
     # onClose triggers
     def onClose_section_run(self, backend, gIndex, section):
         backend.addValue("program_name", "NWChem")
-        backend.addValue("program_basis_set_type", "gaussians+plane_waves")
+        self.method_cache.addValue("program_basis_set_type")
+        # backend.addValue("program_basis_set_type", "gaussians+plane_waves")
 
     def onClose_section_single_configuration_calculation(self, backend, gIndex, section):
         self.scc_cache.addValue("single_configuration_calculation_to_system_ref")
@@ -759,6 +765,12 @@ class NWChemMainParser(MainHierarchicalParser):
         charge = groups[0]
         self.backend.addValue("total_charge", round(float(charge)))
 
+    def set_gaussian_basis(self, backend, groups):
+        self.method_cache["program_basis_set_type"] = "gaussians"
+
+    def set_plane_wave_basis(self, backend, groups):
+        self.method_cache["program_basis_set_type"] = "plane waves"
+
     #=======================================================================
     # Misc
     def debug_end(self):