def test_modify_data_group_options(testdir):
cc = DataGroups.from_file(
os.path.join(testdir, 'control', "control_test-energy"))
cc.modify_data_group_options("dft", {
"gridsize": "gridsize m5",
"ntheta": "ntheta 30"
})
dg = cc.show_data_group("dft")
mod_lines = set(s.strip() for s in dg.splitlines())
assert mod_lines == {"gridsize m5", "ntheta 30", "functional b-p", ""}
cc = DataGroups.from_file(
os.path.join(testdir, 'control', "control_test-energy"))
cc.modify_data_group_options("dft", {"gridsize": None, "ntheta": None})
dg = cc.show_data_group("dft")
mod_lines = set(s.strip() for s in dg.splitlines())
assert mod_lines == {"functional b-p", ""}
cc = DataGroups.empty()
cc.modify_data_group_options("dft", {
"gridsize": None,
"ntheta": "ntheta 30"
})
dg = cc.show_data_group("dft")
mod_lines = set(s.strip() for s in dg.splitlines())
assert mod_lines == {"ntheta 30", ""}
def test_empty(control):
c = DataGroups.empty()
assert "$end" == str(c).strip()
def test_datagroups():
"""Testing the DataGroups object."""
# Testing : no input
with pytest.raises(expected_exception=ValueError,
match=r'^Both "string" and "dg_list" are None.$'):
DataGroups()
# Testing initialization
dg = DataGroups(string=' $title\n$end')
assert dg.initial_string == ' $title\n$end'
assert str(dg) == '$title\n$end\n'
assert dg.dg_list == ['$title\n', '$end\n']
assert dg.ndg == 1
dg = DataGroups(
dg_list=['$title title\n', '$coord file=coord\n', '$end\n'])
assert dg.initial_string == '$title title\n$coord file=coord\n$end\n'
assert str(dg) == '$title title\n$coord file=coord\n$end\n'
dg = DataGroups(
string=' $title\n$end',
dg_list=['$title title\n', '$coord file=coord\n', '$end\n'])
assert dg.initial_string == ' $title\n$end'
assert str(dg) == '$title title\n$coord file=coord\n$end\n'
# Testing add data group
dg.add_data_group('scfiterlimit', '30')
assert dg.dg_list[-2] == '$scfiterlimit 30\n'
assert dg.initial_string == ' $title\n$end'
assert str(dg) == '$title title\n$coord file=coord\n' \
'$scfiterlimit 30\n$end\n'
# Testing show data group
coord_data_block = dg.show_data_group('coord')
assert coord_data_block == ' file=coord\n'
assert dg.show_data_group("non_existing_dg") is None
assert dg.show_data_group("non_existing_dg",
default="fake_value") == "fake_value"
# Testing kill data group
dg.kill_data_group('coord')
assert dg.dg_list == ['$title title\n', '$scfiterlimit 30\n', '$end\n']
# Testing add data group with "-" and space
dg = DataGroups.empty()
dg.add_data_group('user-defined bonds', ' file=coord')
assert dg.dg_list[-2] == '$user-defined bonds file=coord\n'
# Testing add data group with existing data group
dg.add_data_group('scfiterlimit', '30')
with pytest.raises(expected_exception=RuntimeError,
match=r'^Data group "\$scfiterlimit" already exists '
r'in this DataGroups object.$'):
dg.add_data_group('scfiterlimit', '60')
# Testing add data group with invalid name
dg = DataGroups.empty()
invalid_name_regex = r'^Data group should start with a letter and be ' \
r'followed by alphanumeric characters, a space, "-", "_", "\(" or "\)".$'
with pytest.raises(expected_exception=ValueError,
match=invalid_name_regex):
dg.add_data_group('0datagroup', '')
with pytest.raises(expected_exception=ValueError,
match=invalid_name_regex):
dg.add_data_group('data.group', '')
# Testing show data group with strict=False
dg = DataGroups(dg_list=[
'$title title\n', '$coord file=coord\n', '$scfiterlimit 30\n',
'$scfconv 6\n', '$scfdamp start=0.700 '
'step=0.050 min=0.050\n', '$end\n'
])
scfiter_data_block = dg.show_data_group('scfiter', strict=False)
assert scfiter_data_block == '30\n'
scfda_data_block = dg.show_data_group('scfda', strict=False)
assert scfda_data_block == ' start=0.700 step=0.050 min=0.050\n'
# Testing show data group with strict=False with multiple matches
with pytest.raises(expected_exception=RuntimeError,
match=r'^Found multiple occurrences of data group '
r'"\$scf".$'):
dg.show_data_group('scf', strict=False)
# Testing change data group
scfiterlimit_data_block = dg.show_data_group('scfiterlimit', strict=True)
assert scfiterlimit_data_block == ' 30\n'
dg.change_data_group('scfiterlimit', '40')
scfiterlimit_data_block = dg.show_data_group('scfiterlimit', strict=True)
assert scfiterlimit_data_block == ' 40\n'
assert str(dg).endswith('step=0.050 min=0.050\n$scfiterlimit 40\n$end\n')
# when the value is None change_data_group should remove the data group
dg.change_data_group('scfiterlimit', None)
assert "scfiterlimit" not in str(dg)
# Testing as_dict/from_dict
dg = DataGroups(dg_list=[
'$title title\n', '$coord file=coord\n', '$scfiterlimit 30\n',
'$scfconv 6\n', '$scfdamp start=0.700 '
'step=0.050 min=0.050\n', '$end\n'
])
dg_dict = dg.as_dict()
dg_from_dict = DataGroups.from_dict(dg_dict)
assert dg.dg_list == dg_from_dict.dg_list
assert str(dg) == str(dg_from_dict)
assert dg.initial_string == dg_from_dict.initial_string
dg = DataGroups(dg_list=[
'$title title\n', '$coord file=coord\n', '$scfiterlimit 30\n',
'$scfconv 6\n', '$scfdamp start=0.700 '
'step=0.050 min=0.050\n', '$end\n'
],
string='$title\n$end\n')
dg_dict = dg.as_dict()
dg_from_dict = DataGroups.from_dict(dg_dict)
assert dg.dg_list == dg_from_dict.dg_list
assert str(dg) == str(dg_from_dict)
assert dg.initial_string == dg_from_dict.initial_string
# Test to_file and from_file
with tempfile.TemporaryDirectory() as tmpdir:
fname = os.path.join(tmpdir, 'control_test')
dg.to_file(filename=fname)
dg_from_file = DataGroups.from_file(filename=fname)
assert dg.dg_list == dg_from_file.dg_list
