Parsed bit of SCF information.

parser/parser-cp2k/cp2kparser/__main__.py

-"""
-When this package is run on a folder with python -m cp2kparser, the current
-directory is searched for calculation data and the contents are parsed.
-"""
-
-import os
-from cp2kparser.implementation.autoparser import parse_path
-import argparse
-import json
-
-parser = argparse.ArgumentParser(description='Parse a CP2K calculation from folder.')
-parser.add_argument('--metaInfoToKeep', type=str, help='A json list containing the names of the metainfos to keep during parsing.')
-parser.add_argument('-dump', action='store_true')
-args = parser.parse_args()
-
-# Try to decode the metaInfoTokeep
-metaInfoToKeep = []
-if args.metaInfoToKeep:
-    try:
-        metaInfoToKeep = json.loads(args.metaInfoToKeep)
-    except:
-        raise Exception("Could not decode the 'metaInfoToKeep' argument as a json list. You might need to surround the string with single quotes if it contains double quotes.")
-
-dump = args.dump
-
-path = os.getcwd()
-parse_path(path, metaInfoToKeep, dump)

parser/parser-cp2k/cp2kparser/parsing/versions/cp2k262/outputparser.py

@@ -10,12 +10,12 @@ class CP2KOutputParser(FileParser):
     """The object that goes through the CP2K output file and parses everything
     it can using the SimpleParser architecture.
     """
-
     def __init__(self, files, parser_context):
         """Initialize an output parser.
         """
         FileParser.__init__(self, files, parser_context)
-        self.f_regex = "-?\d+\.\d+(?:E+|-\d+)?"  # Regex for a floating point value
+        self.f_regex = "-?\d+\.\d+(?:E(?:\+|-)\d+)?"  # Regex for a floating point value
+        self.i_regex = "-?\d+"  # Regex for an integer
 
         # Define the output parsing tree for this version
         self.root_matcher = SM(
@@ -80,10 +80,21 @@ class CP2KOutputParser(FileParser):
                     ]
                 ),
                 SM(
-                    # sections=["cp2k_section_quickstep_atom_information"],
                     startReStr=" MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom",
                     adHoc=self.adHoc_cp2k_section_quickstep_atom_information(),
                 ),
+                # SCF
+                SM(
+                    sections=["section_single_configuration_calculation"],
+                    startReStr=" SCF WAVEFUNCTION OPTIMIZATION",
+                    subMatchers=[
+                        SM(
+                            sections=["section_scf_iteration"],
+                            startReStr=r"\s+\d+\s+\S+\s+{f}\s+{f}\s+{f}\s+(?P<energy_total_scf_iteration>{f})\s+{f}".format(f=self.f_regex),
+                            repeats=True,
+                        ),
+                    ]
+                ),
                 SM(
                     sections=["cp2k_section_md"],
                     startReStr=" MD| Molecular Dynamics Protocol",