Match INFOXS.OUT in favor of INFO_SCR.OUT

Author: ladinesa

electronicparsers/__init__.py

@@ -392,8 +392,9 @@ def load(self):
     aliases=['parsers/exciting'],
     description='NOMAD parser for EXCITING.',
     python_package='electronicparsers.exciting',
-    mainfile_contents_re=r'EXCITING.*started[\s\S]+?All units are atomic ',
-    mainfile_name_re=r'^.*.OUT(\.[^/]*)?$',
+    mainfile_contents_re=r'(?:EXCITING.*started[\s\S]+?All units are atomic)|(?:EXCITING.*started)',
+    mainfile_name_re=r'^.*INFO.OUT(\.[^/]*)?$',
+    mainfile_alternative=True,
     parser_class_name='electronicparsers.exciting.ExcitingParser',
     code_name='exciting',
     code_homepage='http://exciting-code.org/',

electronicparsers/exciting/parser.py

@@ -3291,30 +3291,33 @@ def get_mainfile_keys(self, **kwargs):
         filepath = kwargs.get('filename')
         basename = os.path.basename(filepath)
         gs_file = 'INFO.OUT' in basename
-        # parse xs for screening files if ground state file is missing
-        no_gs_file = re.match(r'INFO_SCR.OUT.*', basename) and not get_files(
-            'INFO.OUT', filepath
-        )
+        if re.match(r'INFO_SCR.OUT.*', basename):
+            # do not parse screening files
+            return False
 
         dirname = os.path.dirname(filepath)
-        if os.path.isfile(os.path.join(dirname, f'GW_{basename}')):
+        if os.path.isfile(os.path.join(dirname, f'GW_{basename}')) and gs_file:
             return ['GW', 'GW_workflow']
 
         xs_files = get_files('*INFOXS*.OUT*', filepath, 'INFO.OUT')
-        if xs_files and (gs_file or no_gs_file):
+        # parse xs for screening files if ground state file is missing
+        no_gs_file = len(get_files('INFO.OUT', filepath)) == 0
+        print('NNN', no_gs_file, basename)
+        if (xs_files and gs_file) or ('INFOXS.OUT' in basename and no_gs_file):
             re_xs_mainfile = re.compile(r'.+\d\d\d\.OUT')
             spectra_files = []
             for prefix in self._xs_spectra_types:
                 spectra_files = get_files(f'{prefix}_*.OUT', filepath, 'INFO.OUT')
                 if spectra_files:
                     # remove files for qpoints other than first
-                    files = ['XS_workflow'] + xs_files
+                    files = (['XS_workflow'] + xs_files) if gs_file else []
                     for f in spectra_files:
                         if re_xs_mainfile.match(f):
                             if '001' in f:
                                 files.append(f)
                         else:
                             files.append(f)
+                    print('FFFF', files)
                     return files
         return True
 
@@ -3407,5 +3410,5 @@ def parse(self, filepath, archive, logger, **kwargs):
         if xs_workflow_archive:
             try:
                 self.parse_xs_workflow(xs_archives, xs_workflow_archive)
-            except Exception:
-                self.logger.error('Error parsing the automatic XS workflow')
+            except Exception as e:
+                self.logger.error(f'Error parsing the automatic XS workflow {e}')

electronicparsers/utils/utils.py

@@ -375,14 +375,17 @@ def extract_polarization_outputs():
             index = 0
             for path, archive in self._child_archives.items():
                 if os.path.basename(path).split('_')[0] in self._xs_spectra_types:
-                    output_polarization = extract_section(archive, ['run', 'calculation'])
-                    output.append(
-                        Link(
-                            name=f'Output polarization {index + 1}',
-                            section=output_polarization,
-                        )
+                    output_polarization = extract_section(
+                        archive, ['run', 'calculation']
                     )
-                    index += 1
+                    if output_polarization:
+                        output.append(
+                            Link(
+                                name=f'Output polarization {index + 1}',
+                                section=output_polarization,
+                            )
+                        )
+                        index += 1
             return output
 
         workflow = XS(method=XSMethod())