def test_write_settings(clean_dir):
settings_file = Path("test_settings.yaml")
write_settings(defaults, settings_file)
contents = settings_file.read_text()
assert "scattering_type: auto" in contents
assert "acceptor_charge: 1" in contents
def write_settings(self, directory: str = ".", prefix: Optional[str] = None):
if prefix is None:
prefix = ""
else:
prefix += "_"
filename = joinpath(directory, "{}amset_settings.yaml".format(prefix))
write_settings(self.settings, filename)
def write_settings(self,
directory: str = ".",
prefix: Optional[str] = None):
prefix = "" if prefix is None else f"{prefix}_"
filename = Path(directory) / f"{prefix}amset_settings.yaml"
write_settings(self.settings, filename)