ccframe.py

import pandas as pd

from cclib.io import ccread
from cclib.parser import data
from cclib.parser import logfileparser


def ccframe(ccobjs, *args, **kwargs):
    """Write data parsed by cclib from one or more outputfiles to a
    pandas.DataFrame.

    Inputs:
        ccobjs - An iterable of either cclib jobs (from ccopen) or data (from
        job.parse()) objects

    Returns:
        a pandas.DataFrame
    """
    outputs = []
    for ccobj in ccobjs:
        # Is ccobj an job object (unparsed), or is it a ccdata object (parsed)?
        if isinstance(ccobj, logfileparser.Logfile):
            ccdata = ccobj.parse()
        elif isinstance(ccobj, data.ccData):
            ccdata = ccobj
        else:
            raise ValueError

        outputs.append(pd.Series(ccdata.getattributes()))

    return pd.DataFrame(outputs)


if __name__ == "__main__":

    import argparse

    parser = argparse.ArgumentParser()
    parser.add_argument('outputfilename', nargs='*')
    args = parser.parse_args()

    ccobjs = [ccread(outputfilename)
              for outputfilename in args.outputfilename]

    df = ccframe(ccobjs)
    print(df)