def test_parse_failed_optimize(data_regression):
# type: (AiidaTestApp) -> None
with open_resource_text("gulp", "failed", "opt_step_limit.gout") as handle:
data, exit_code = parse_file(handle, "test_class")
result = recursive_round(data, 6)
result.pop("parser_version")
data_regression.check(result)
assert exit_code == "ERROR_OPTIMISE_MAX_ATTEMPTS"
def test_parse_polymer_opt(data_regression):
# type: (AiidaTestApp) -> None
""" this is a surface calculation """
with open_resource_text("gulp", "s2_polymer_opt", "main.gout") as handle:
data, exit_code = parse_file(handle, "test_class")
result = recursive_round(data, 6)
result.pop("parser_version")
data_regression.check(result)
assert exit_code is None
def test_parse_non_primitive_opt(data_regression):
# type: (AiidaTestApp) -> None
with open_resource_text("gulp", "non_primitive_opt",
"main.gout") as handle:
data, exit_code = parse_file(handle, "test_class")
result = recursive_round(data, 6)
result.pop("parser_version")
data_regression.check(result)
assert exit_code is None
def test_parse_single_lj_pyrite(data_regression):
# type: (AiidaTestApp) -> None
with open_resource_text("gulp", "single_lj_pyrite", "main.gout") as handle:
data, exit_code = parse_file(handle,
"test_class",
single_point_only=True)
result = recursive_round(data, 6)
result.pop("parser_version")
data_regression.check(result)
assert exit_code is None
def test_parse_failed():
# type: (AiidaTestApp) -> None
with open_resource_text("gulp", "failed", "empty_error.gout") as handle:
data, exit_code = parse_file(handle, "test_class")
assert exit_code == "ERROR_GULP_UNHANDLED"
expected = {
"parser_errors": ["Reached end of file before finding output section"],
"parser_warnings": [],
"parser_version": __version__,
"gulp_version": "4.5.3",
"errors": ["!! ERROR : input file is empty"],
"warnings": [],
"energy_units": "eV",
"parser_class": "test_class",
}
assert data == expected
def test_parse_file_lj(data_regression):
with open_resource_text("gulp", "fit_lj_fes", "main.gout") as handle:
data, exit_code = parse_file(handle)
data_regression.check(data)
assert exit_code is None