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# Copyright (c) 2024, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Run data tests for cclib."""
import logging
import os
import sys
from typing import Optional, Type, Union
import cclib
__filedir__ = os.path.realpath(os.path.dirname(__file__))
# We need this in Python3 for importing things from the same directory
# within the unit test files.
sys.path.insert(1, os.path.join(__filedir__, "data"))
parser_names = [
"ADF",
"DALTON",
"FChk",
"GAMESS",
"GAMESSDAT",
"GAMESSUK",
"Gaussian",
"Jaguar",
"Molpro",
"Molcas",
"MOPAC",
"NBO",
"NWChem",
"ORCA",
"Psi4",
"QChem",
"Turbomole",
"XTB",
]
all_parsers = {name: getattr(cclib.parser, name) for name in parser_names}
def get_program_dir(parser_name: str) -> str:
"""Return a directory name given a parser name.
In at least one case (GAMESS-UK) the directory is named differently.
"""
if parser_name == "GAMESSUK":
return "GAMESS-UK"
return parser_name
def getdatafile(
parser: Union[str, Type[cclib.parser.logfileparser.Logfile]],
subdir,
files,
stream=None,
loglevel: int = logging.ERROR,
datatype: Optional[Type[cclib.parser.data.ccData]] = None,
):
"""Returns a parsed logfile.
Inputs:
parser - a logfile parser class (subclass of LogFile)
subdir - subdirectory containing data files (program version)
files - data filename(s)
stream - where to log to (sys.stdout by default)
loglevel - what level to log at
datatype - ccData or child class
Outputs:
data - the resulting data object
logfile - the parser object used for parsing
"""
# Convert any string into the parser object we will be using.
if isinstance(parser, str):
parser = all_parsers[parser]
datadir = os.path.abspath(os.path.join(os.path.dirname(__file__), "..", "data"))
programdir = os.path.join(get_program_dir(parser.__name__), subdir)
inputs = [os.path.join(datadir, programdir, fn) for fn in files]
# We should be able to pass a list of length one here, but for some reason
# this does not work with some parsers and we get errors.
if len(inputs) == 1:
inputs = inputs[0]
stream = stream or sys.stdout
logfile = parser(
inputs, logstream=stream, loglevel=loglevel, datatype=datatype or cclib.parser.data.ccData
)
data = logfile.parse()
return data, logfile
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