Example #1
0
def test_diff_json_files(tmp_path):
    tmp_path = str(tmp_path)  # Needed for python 3.5

    filename1 = '6-31G_s_s-full.json.bz2'
    filename2 = '6-31G-full.json.bz2'

    file1 = os.path.join(test_data_dir, filename1)
    file2 = os.path.join(test_data_dir, filename2)

    tmpfile1 = os.path.join(tmp_path, filename1)
    tmpfile2 = os.path.join(tmp_path, filename2)

    shutil.copyfile(file1, tmpfile1)
    shutil.copyfile(file2, tmpfile2)

    curate.diff_json_files([tmpfile1], [tmpfile2])
    curate.diff_json_files([tmpfile2], [tmpfile1])

    diff1 = fileio.read_json_basis(tmpfile1 + '.diff')
    diff2 = fileio.read_json_basis(tmpfile2 + '.diff')

    assert len(diff1['elements']) == 36
    assert len(diff2['elements']) == 0

    reffilename = '6-31G_s_s-polarization.json.bz2'
    reffile = os.path.join(test_data_dir, reffilename)
    refdata = fileio.read_json_basis(reffile)

    assert curate.compare_basis(diff1, refdata, rel_tol=0.0)
Example #2
0
def test_diff_json_files_same(tmp_path):
    tmp_path = str(tmp_path)  # Needed for python 3.5

    filename = 'def2-SV-base.1.json'
    file1 = os.path.join(data_dir, 'ahlrichs', 'SV', filename)
    tmpfile = os.path.join(tmp_path, filename)
    shutil.copyfile(file1, tmpfile)

    curate.diff_json_files([tmpfile], [tmpfile])

    diff_file = tmpfile + '.diff'
    assert os.path.isfile(diff_file)

    diff_data = fileio.read_json_basis(diff_file)
    assert len(diff_data['elements']) == 0