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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.
"""Unit tests for parser ccio module."""
import os
import tempfile
from io import StringIO
from unittest import mock
import cclib
import pytest
__filedir__ = os.path.dirname(__file__)
__filepath__ = os.path.realpath(__filedir__)
__datadir__ = os.path.join(__filepath__, "..", "..")
class guess_filetypeTest:
def setup_method(self) -> None:
self.guess = cclib.io.ccio.guess_filetype
def test_fail(self) -> None:
"""Does the function fail as expected?"""
assert self.guess([]) is None
assert self.guess(None) is None
assert self.guess(os.devnull) is None
assert self.guess(["test", "random", "quantum chemistry"]) is None
def test_programs(self) -> None:
"""Does the function catch programs as expected?"""
assert self.guess(["Amsterdam Density Functional"]) == cclib.parser.ADF
assert self.guess(["Dalton - An Electronic Structure Program"]) == cclib.parser.DALTON
assert self.guess(["GAMESS"]) == cclib.parser.GAMESS
assert self.guess(["G A M E S S - U K"]) == cclib.parser.GAMESSUK
assert self.guess(["Gaussian, Inc."]) == cclib.parser.Gaussian
assert self.guess(["Jaguar"]) == cclib.parser.Jaguar
assert self.guess(["PROGRAM SYSTEM MOLPRO"]) == cclib.parser.Molpro
assert self.guess(["MOPAC2016"]) == cclib.parser.MOPAC
assert self.guess(["Northwest Computational Chemistry Package"]) == cclib.parser.NWChem
assert self.guess(["O R C A"]) == cclib.parser.ORCA
assert (
self.guess(["PSI3: An Open-Source Ab Initio Electronic Structure Package"])
== cclib.parser.Psi3
)
assert (
self.guess(["Psi4: An Open-Source Ab Initio Electronic Structure Package"])
== cclib.parser.Psi4
)
assert self.guess(["A Quantum Leap Into The Future Of Chemistry"]) == cclib.parser.QChem
assert self.guess(["x T B"]) == cclib.parser.XTB
class ccreadTest:
def setup_method(self) -> None:
self.ccread = cclib.io.ccio.ccread
def test_fail(self) -> None:
"""Does the function fail as expected?"""
assert self.ccread("", quiet=True) is None
assert self.ccread([], quiet=True) is None
assert self.ccread(None, quiet=True) is None
class ccopenTest:
def setup_method(self) -> None:
self.ccopen = cclib.io.ccio.ccopen
def test_ccopen_fail(self):
"""Does the function fail as expected?"""
assert self.ccopen("", quiet=True) is None
assert self.ccopen([], quiet=True) is None
assert self.ccopen(None, quiet=True) is None
def test_list_of_filenames(self):
"""Can we ccopen a list of filenames (https://github.com/cclib/cclib/issues/350)?"""
absdir = os.path.dirname(os.path.abspath(__file__))
rootdir = os.path.join(os.sep, *absdir.split(os.sep)[:-2])
molprodir = os.path.join(rootdir, "data", "Molpro", "basicMolpro2012")
filenames = ["dvb_gopt.out", "dvb_gopt.log"]
filepaths = [os.path.join(molprodir, fn) for fn in filenames]
assert self.ccopen(filepaths) is not None
assert self.ccopen(filepaths).parse() is not None
def test_cjson_empty_tempfile(self):
"""Do we get a CJSON object when the keyword argument used?"""
with tempfile.NamedTemporaryFile() as tf:
assert isinstance(self.ccopen(tf.name, cjson=True), cclib.io.cjsonreader.CJSON)
def test_url_io(self):
"""Does the function works with URLs such good as with filenames?"""
fpath = os.path.join(__datadir__, "data")
base_url = "https://raw.githubusercontent.com/cclib/cclib/master/data/"
filenames = ["QChem/basicQChem5.1/dvb_td.out", "Molpro/basicMolpro2012/h2o_mp2.out"]
for fname in filenames:
assert self.ccopen(os.path.join(fpath, fname)).parse().getattributes(
tolists=True
) == self.ccopen(base_url + fname).parse().getattributes(tolists=True)
def test_multi_url_io(self):
"""Does the function works with multiple URLs such good as with multiple filenames?"""
fpath = os.path.join(__datadir__, "data")
base_url = "https://raw.githubusercontent.com/cclib/cclib/master/data/"
filenames = ["Molpro/basicMolpro2012/dvb_gopt.out", "Molpro/basicMolpro2012/dvb_gopt.log"]
assert self.ccopen(
[os.path.join(fpath, fname) for fname in filenames]
).parse().getattributes(tolists=True) == self.ccopen(
[base_url + fname for fname in filenames]
).parse().getattributes(tolists=True)
@pytest.mark.skip("This should also work if cjsonreader supported streams.")
def test_cjson(self):
"""Do we get a CJSON object then keyword argument used?"""
assert isinstance(self.ccopen(StringIO(""), cjson=True), cclib.io.cjsonreader.CJSON)
def test_bz2_io(self):
"""Can we read from a bz2 archive?"""
file_path = os.path.join(__filedir__, "data/dvb_gopt.out.bz2")
# Test both single-file and multi-file parsing.
assert self.ccopen(file_path) is not None
assert self.ccopen([file_path, file_path]) is not None
def test_gz_io(self):
"""Can we read from a gz archive?"""
file_path = os.path.join(__filedir__, "data/dvb_gopt.out.gz")
# Test both single-file and multi-file parsing.
assert self.ccopen(file_path) is not None
assert self.ccopen([file_path, file_path]) is not None
def test_zip_io(self):
"""Can we read from a zip archive?"""
file_path = os.path.join(__filedir__, "data/dvb_gopt.out.zip")
# Test both single-file and multi-file parsing.
assert self.ccopen(file_path) is not None
assert self.ccopen([file_path, file_path]) is not None
class _determine_output_formatTest:
def setup_method(self) -> None:
self._determine_output_format = cclib.io.ccio._determine_output_format
self.UnknownOutputFormatError = cclib.io.ccio.UnknownOutputFormatError
def test_outputclass(self) -> None:
"""Does the function determine output class as expected."""
outputtype = "xyz"
outputdest = "file.xyz"
assert self._determine_output_format(outputtype, outputdest) == cclib.io.xyzwriter.XYZ
# Must raise a KeyError for unsuported extensions
with pytest.raises(self.UnknownOutputFormatError):
self._determine_output_format("ext", outputdest)
with pytest.raises(self.UnknownOutputFormatError):
self._determine_output_format(None, None)
class fallbackTest:
def setup_method(self) -> None:
self.fallback = cclib.io.ccio.fallback
def test_fallback_fail(self) -> None:
"""Does the function fail as expected?"""
assert self.fallback(None) is None
class ccframeTest:
@mock.patch("cclib.io.ccio._has_pandas", False)
def test_ccframe_call_without_pandas(self) -> None:
"""Does ccframe fails cleanly if Pandas can't be imported?"""
with pytest.raises(ImportError, match="You must install `pandas` to use this function"):
cclib.io.ccio.ccframe([])
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