Add test directory creation for unit tests

tools/dcaspt2_test_generator

@@ -165,7 +165,10 @@ def main():
     selected_test_type = check_test_type()
     # mkdir the test directory (the name of the directory is the name of the reference output file without the extension)
     test_directory_name = ask_test_directory_name()
-    dir_path = Path.joinpath(test_dir, selected_test_type.dir, test_directory_name).resolve()
+    if test_type == "Unit test":
+        dir_path = Path.joinpath(test_dir, "unit_test", test_directory_name).resolve()
+    else:
+        dir_path = Path.joinpath(test_dir, selected_test_type.dir, test_directory_name).resolve()
     if dir_path.is_dir():
         logging.error(f"The test directory {dir_path} already exists. Exiting...")
         raise FileExistsError
@@ -272,8 +275,47 @@ def main():
         logging.info(f"dirac_data directory: {dirac_files.data_directory}")
         logging.info("Before you commit a new test, please run the test to make sure it passes.")
 
+    elif test_type == "Unit test":
+        # Reference output file
+        ref_output_path = ask_general_file_path(program_name="unit test", file_type="reference output", default_path=user_dir)
+        dir_path.mkdir(parents=True, exist_ok=True)
+        shutil.copy(ref_output_path, Path.joinpath(dir_path, "expected"))
+
+        # Python file
+        template_python_file_path = Path.joinpath(test_template_dir, "unit_test", "test_template_unit_test.py")
+        python_file_path = Path.joinpath(dir_path, f"test_{test_directory_name}.py")
+        replace_dict = {
+            "def replace_test_template": f"def test_{test_directory_name}",
+            "# @replace_marker": selected_test_type.marker,
+            "replace_test_exe": f"{test_directory_name}_test_exe",
+        }
+        replace_template_file(template_python_file_path, python_file_path, replace_dict)
+
+        # Fortran file
+        template_fortran_file_path = Path.joinpath(test_template_dir, "unit_test", "test_template_unit_test.f90")
+        fortran_file_path = Path.joinpath(dir_path, f"test_{test_directory_name}.f90")
+        shutil.copy(template_fortran_file_path, fortran_file_path)
+
+        # CMakeLists.txt
+        template_cmakelists_file_path = Path.joinpath(test_template_dir, "unit_test", "CMakeLists.txt")
+        cmakelists_file_path = Path.joinpath(dir_path, "CMakeLists.txt")
+        replace_dict = {
+            "replace": test_directory_name,
+        }
+        replace_template_file(template_cmakelists_file_path, cmakelists_file_path, replace_dict)
+
+        logging.info("Successfully generated the test template!")
+        logging.info("================== NOTE ==================")
+        logging.info("Then follow these steps to replace the automatically created test with the process you want to test")
+        logging.info(f"1. Edit {fortran_file_path} to add the process you wish to test and write the results to result.out.")
+        logging.info(f"2. Edit {python_file_path} to rewrite the process after run_test according to the type of data you want to test.\
+\n\tIn the automatically created file, the process takes a single line of string as a string and checks if it matches.\
+\n\tIn the {test_dir}/module_testing.py file, there are functions that can be used to convert the output file to desired data type.")
+        logging.info("That's it! Now you can run the test!")
+        logging.info("==========================================")
+        logging.info(f"test directory: {dir_path}")
+        logging.info("Before you commit a new test, please run the test to make sure it passes.")
     else:
-        # Currently only CASPT2 energy test is supported
         logging.error("Sorry, this test type is not supported yet.")