Further updates related to gitlab bug #269

quantumespressoparser/QuantumEspressoCommon.py

@@ -143,6 +143,7 @@ class ParserQuantumEspresso():
             name='root',
             weak=True,
             startReStr="",
+            sections=['section_run'],
             subMatchers=[
                 SM(name='ktab_cIgn', coverageIgnore=True,
                    # early output seen in benchmark.out.v5.3.0.inp\=vdw1.in.1452257026
@@ -160,10 +161,10 @@ class ParserQuantumEspresso():
                        # older espresso has just "..." and date on new line
                        r"(?:\s*\.\.\.)\s*$)"
                    ),
+                   startReAction = lambda backend, groups: self.on_starts_job(backend),
                    adHoc = self.adHoc_suicide_qe_program_name,
                    fixedStartValues={'program_name': 'Quantum Espresso',
                                      'program_basis_set_type': 'plane waves'},
-                   sections=['section_run'],
                    subMatchers=([
                        # older espresso versions have start date on separate line
                        SM(name='run_date',

quantumespressoparser/QuantumEspressoXC.py

@@ -859,8 +859,6 @@ EXCHANGE_GRADIENT_CORRECTION = [
         },
     },
 # New additions for qe-v6.5.0:  igcx=[29..42]
-# FIXME: bare bones. Check if needs formulae for 'exx', or 'xc_terms_remove'
-
 # - - - - - -
 # igcx: 29. The ingredient 'vdW-DF-cx' is documented in the nomad-meta-info, where it
 # has the name 'vdw_c_df_cx'
@@ -921,7 +919,7 @@ EXCHANGE_GRADIENT_CORRECTION = [
             'x_qe_xc_igcx':         31,
         },
     },
-#
+# - - - - - -
     {
         'xc_terms': [{
             'XC_functional_name': "GGA_X_RESERVED",
@@ -1320,9 +1318,14 @@ META_GGA = [
     # imeta = [4,5,6] are new espresso-6.5.0/Modules/funct.f90
     {
         'xc_terms': [{
-            'XC_functional_name': "MGGA_X_?",
+            'XC_functional_name': "MGGA_X_TPSS",
+        }, {
+            'XC_functional_name': "MGGA_C_TPSS",
+        }],
+        'xc_terms_remove': [{
+            'XC_functional_name': 'LDA_X',
         }, {
-            'XC_functional_name': "MGGA_C_?",
+            'XC_functional_name': 'LDA_C_PW',
         }],
         'xc_section_method': {
             'x_qe_xc_imeta_name': "+meta",

quantumespressoparser/parser_quantum_espresso.py

@@ -656,10 +656,23 @@ class QuantumEspressoParserPWSCF(QeC.ParserQuantumEspresso):
         self.sectionIdx['section_system'] = gIndex
         self.section['section_system'] = section
 
-    def onOpen_section_run(
-            self, backend, gIndex, section):
+    def on_starts_job(
+            self, backend):
         """trigger called when section_single_configuration_calculation
         is closed"""
+
+        frames = self.tmp.get('frames', None)
+        if frames:
+            sampling_method_gIndex = backend.openSection('section_sampling_method')
+            backend.addValue('sampling_method', QE_MD_RELAX_SAMPLING_METHOD[self.tmp['md_relax']])
+            backend.closeSection('section_sampling_method', sampling_method_gIndex)
+            frame_sequence_gIndex = backend.openSection('section_frame_sequence')
+            backend.addValue('frame_sequence_to_sampling_ref', sampling_method_gIndex)
+            backend.addArrayValues('frame_sequence_local_frames_ref', np.array(self.tmp['frames']))
+            backend.closeSection('section_frame_sequence', frame_sequence_gIndex)
+
+        self.initialize_values()
+
         self.tmp.pop('x_qe_t_profile_caller', None)
         self.tmp.pop('x_qe_t_profile_category', None)
         # manually open header sections, closed at the beginning of scf