Merge pull request #142 from RQC-HU/fix-test-generator

Fixed a problem that could not create CASPT2 and IVO tests and run unit test

test/template/unit_test/expected

@@ -0,0 +1 @@
+Hello World

tools/dcaspt2_test_generator

@@ -30,19 +30,19 @@ class DIRACFiles:
     output_file_path: Path
     data_directory: Path
 
-    def __init__(self):
-        pass
+    def __init__(self, data_directory: Path):
+        self.data_directory = data_directory
 
     def ask_dirac_files(self, default_answer_path: Path) -> Path:
         # DIRAC input, mol and output files
         program_name = "DIRAC"
+        self.output_file_path = ask_output_file_path(program_name=program_name, default_path=self.input_file_path.parent)
         self.input_file_path = ask_input_file_path(program_name=program_name, default_path=default_answer_path)
         self.mol_file_path = ask_mol_file_path(program_name=program_name, default_path=self.input_file_path.parent)
-        self.output_file_path = ask_output_file_path(program_name=program_name, default_path=self.input_file_path.parent)
 
-    def create_dirac_dir_and_copy_files(self, dest_copy_path: Path):
+    def create_dirac_dir_and_copy_files(self):
         # mkdir the dirac_data directory
-        dest_copy_path.mkdir(parents=True, exist_ok=True)
+        self.data_directory.mkdir(parents=True, exist_ok=True)
         # Copy the DIRAC input, mol and output files to the dirac_data directory
         logging.info("Copying DIRAC input, mol and output files to the dirac_data directory...")
         shutil.copy(self.input_file_path, self.data_directory)
@@ -103,7 +103,7 @@ def check_test_type() -> TestType:
     # Ask for the type of the test(slow, normal, fast)
     test_speed_types: dict[str, TestType] = {
         "slow, 20↑ sec": TestType(marker="@pytest.mark.slowonly", dir="slow"),
-        "normal, 10-20 sec": TestType(marker="", dir="unmarker"),
+        "normal, 10-20 sec": TestType(marker="", dir="unmarked"),
         "fast(dev), 1-10 sec": TestType(marker="@pytest.mark.dev", dir="dev"),
     }
     ref_test_speed_types = list(test_speed_types.keys())
@@ -199,17 +199,17 @@ def main():
         input_file_path = ask_input_file_path(program_name="DIRAC-CASPT2", default_path=ref_parent_dir)
 
         # Ask for the path of the integrals file
-        integral_files = IntegralFiles(default_answer_path=ref_parent_dir)
-        integral_files.ask_dirac_integrals_directory()
-        dirac_files = DIRACFiles()
+        integral_files = IntegralFiles()
+        integral_files.ask_dirac_integrals_directory(default_dir=ref_parent_dir)
+        dirac_files = DIRACFiles(data_directory=Path.joinpath(test_dir, "dirac_data"))
         dirac_files.ask_dirac_files(default_answer_path=ref_parent_dir)
 
         # mkdir the test directory
         test_dir.mkdir(parents=True, exist_ok=True)
 
         # Copy the DIRAC integral files and DIRAC input, mol and output files
         integral_files.copy_files(dest_copy_path=test_dir)
-        dirac_files.create_dirac_dir_and_copy_files(dest_copy_path=Path(test_dir / "dirac_data"))
+        dirac_files.create_dirac_dir_and_copy_files()
 
         # Copy the input and output file to the test directory
         logging.info("Copying input, and output files to the test directory...")
@@ -245,17 +245,17 @@ def main():
         dfpcmo_file_path = ask_general_file_path(program_name="DIRAC-IVO", file_type="DFPCMO", default_path=ref_parent_dir)
         ref_dfpcmonew_file_path = ask_general_file_path(program_name="DIRAC-IVO", file_type="DFPCMONEW", default_path=ref_parent_dir)
         # Ask for the path of the integrals file
-        integral_files = IntegralFiles(default_answer_path=ref_parent_dir)
-        integral_files.ask_dirac_integrals_directory()
-        dirac_files = DIRACFiles()
+        integral_files = IntegralFiles()
+        integral_files.ask_dirac_integrals_directory(default_dir=ref_parent_dir)
+        dirac_files = DIRACFiles(data_directory=Path.joinpath(test_dir, "dirac_data"))
         dirac_files.ask_dirac_files(default_answer_path=ref_parent_dir)
 
         # mkdir the test directory
         test_dir.mkdir(parents=True, exist_ok=True)
 
         # Copy the DIRAC integral files and DIRAC input, mol and output files
         integral_files.copy_files(dest_copy_path=test_dir)
-        dirac_files.create_dirac_dir_and_copy_files(dest_copy_path=Path(test_dir / "dirac_data"))
+        dirac_files.create_dirac_dir_and_copy_files()
 
         # Copy the input and output file to the test directory
         logging.info("Copying input, and output files to the test directory...")
@@ -285,17 +285,18 @@ def main():
 
     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)
         test_dir.mkdir(parents=True, exist_ok=True)
-        shutil.copy(ref_output_path, Path.joinpath(test_dir, "expected"))
+        template_expected_file_path = Path.joinpath(test_template_dir, "unit_test", "expected")
+        expected_file_path = Path.joinpath(test_dir, "expected")
+        shutil.copy(template_expected_file_path, expected_file_path)
 
         # Python file
         template_python_file_path = Path.joinpath(test_template_dir, "unit_test", "test_template_unit_test.py")
         python_file_path = Path.joinpath(test_dir, 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_test_exe": f"test_{test_directory_name}_exe",
         }
         replace_template_file(template_python_file_path, python_file_path, replace_dict)
 
@@ -316,12 +317,14 @@ def main():
         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 {expected_file_path} to rewrite the expected result according to the process your {fortran_file_path} file is testing.")
         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.\
+            f"3. 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."
+\n\tIn the {test_template_dir.parent}/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(f"4. Rebuild the source code with {test_template_dir.parent.parent}/setup script.")
+        logging.info("That's it! Now you can run the test with pytest!!")
         logging.info("==========================================")
         logging.info(f"test directory: {test_dir}")
         logging.info("Before you commit a new test, please run the test to make sure it passes.")