Source code for tests.test_YAMLIO

import os

from chemsmart.io.yaml import YAMLFile




class TestYAMLFile:


    def test_server_yaml(self, server_yaml_file):
        assert os.path.exists(server_yaml_file)
        assert os.path.isfile(server_yaml_file)
        server_yaml = YAMLFile(filename=server_yaml_file)
        assert len(server_yaml.yaml_contents_dict) == 5
        assert server_yaml.yaml_contents_dict["SERVER"]["SCHEDULER"] == "PBS"
        assert len(server_yaml.yaml_contents_dict["SERVER"].keys()) == 13
        assert (
            server_yaml.yaml_contents_dict["SERVER"][
                "EXTRA_SCHEDULER_DIRECTIVES"
            ]
            == "#PBS -m abe\n"
        )
        assert list(server_yaml.yaml_contents_dict.keys())[0] == "SERVER"
        assert list(server_yaml.yaml_contents_dict.keys())[1] == "GAUSSIAN"
        assert list(server_yaml.yaml_contents_dict.keys())[2] == "ORCA"
        assert list(server_yaml.yaml_contents_dict.keys())[3] == "XTB"
        assert list(server_yaml.yaml_contents_dict.keys())[4] == "CREST"
        assert (
            server_yaml.yaml_contents_dict["GAUSSIAN"]["EXEFOLDER"]
            == "~/programs/g16"
        )
        assert (
            server_yaml.yaml_contents_dict["ORCA"]["EXEFOLDER"]
            == "~/programs/orca_6_0_0"
        )
        assert server_yaml.yaml_contents_dict["XTB"]["EXEFOLDER"] is None
        assert server_yaml.yaml_contents_dict["CREST"]["EXEFOLDER"] is None