Fix IVO/CASPT2 test generator algorithm

RQC-HU · Jan 15, 2024 · 4adc71f · 4adc71f
1 parent 328e002
commit 4adc71f
Showing 1 changed file with 50 additions and 59 deletions.
diff --git a/tools/dcaspt2_test_generator b/tools/dcaspt2_test_generator
@@ -1,10 +1,10 @@
 #!/usr/bin/env python3
 
-from pathlib import Path
-import os
 import glob
 import logging
+import os
 import shutil
+from pathlib import Path
 
 import questionary
 
@@ -15,12 +15,21 @@ def check_type(obj, type_: type):
     return obj
 
 
-def check_test_type() -> str:
+class TestType:
+    marker: str
+    dir: str
+
+    def __init__(self, marker: str, dir: str):
+        self.marker = marker
+        self.dir = dir
+
+
+def check_test_type() -> TestType:
     # Ask for the type of the test(slow, normal, fast)
-    test_speed_types: dict[str, str] = {
-        "slow, 20↑ sec": "slow",
-        "normal, 10-20 sec": "unmarked",
-        "fast(dev), 1-10 sec": "dev",
+    test_speed_types: dict[str, TestType] = {
+        "slow, 20↑ sec": TestType(marker="@pytest.mark.slowonly", dir="slow"),
+        "normal, 10-20 sec": TestType(marker="", dir="unmarker"),
+        "fast(dev), 1-10 sec": TestType(marker="@pytest.marker.dev", dir="dev"),
     }
     ref_test_speed_types = list(test_speed_types.keys())
     ref_test_type = check_type(
@@ -35,16 +44,13 @@ def check_test_type() -> str:
     return test_speed_types[ref_test_type]
 
 
-def ask_point_group() -> str:
-    point_group_answer = check_type(questionary.text("Please enter the point group of the molecule.").ask(), str)
-    logging.info(f"Point group: {point_group_answer}")
-    return point_group_answer
-
-
-def ask_molecule_name() -> str:
-    molecule_name_answer = check_type(questionary.text("Please enter the name or the formula of the molecule.").ask(), str)
-    logging.info(f"Molecule: {molecule_name_answer}")
-    return molecule_name_answer
+def ask_test_directory_name() -> str:
+    test_directory_name_answer = check_type(questionary.text("Please enter the name of the test directory.").ask(), str)
+    if test_directory_name_answer == "":
+        logging.error("Test directory name cannot be empty. Exiting...")
+        raise ValueError
+    logging.info(f"Test directory name: {test_directory_name_answer}")
+    return test_directory_name_answer
 
 
 def ask_general_file_path(program_name: str, file_type: str, default_path: Path = Path()) -> Path:
@@ -71,7 +77,9 @@ def ask_output_file_path(program_name: str, default_path: Path = Path()) -> Path
 
 
 def ask_dirac_integrals_directory(default_dir: Path = Path()) -> Path:
-    integral_dir_answer = check_type(questionary.path("Please enter the directory of the DIRAC integrals files (MRCONEE, MDCINT, MDCINXXXX1, ...) are stored.", default=str(default_dir)).ask(), str)
+    integral_dir_answer = check_type(
+        questionary.path("Please enter the directory of the DIRAC integrals files (MRCONEE, MDCINT, MDCINXXXX1, ...) are stored.", default=str(default_dir)).ask(), str
+    )
     # Check if the directory exists
     integral_dir_path = Path(integral_dir_answer).expanduser().resolve()
     mrconee_path = Path.joinpath(integral_dir_path, "MRCONEE")
@@ -122,21 +130,18 @@ def main():
         # Ask for the type of the test(slow, normal, fast)
         selected_test_type = check_test_type()
 
-        # Ask for the path of the reference output
-        ref_output_path = ask_output_file_path(program_name="DIRAC-CASPT2", default_path=user_dir)
-        ref_parent_dir = ref_output_path.parent
-        # Get the point group and the molecule name
-        point_group = ask_point_group()
-        molecule_name = ask_molecule_name()
-        # Create the test directory name
-        type_str = "" if selected_test_type == "unmarked" else f"_{selected_test_type}"
-        dirname = point_group + "_" + molecule_name + type_str
+        # Get the test directory name
+        test_directory_name = ask_test_directory_name()
         # mkdir the test directory (the name of the directory is the name of the reference output file without the extension)
-        dir_path = Path.joinpath(test_dir, selected_test_type, dirname).resolve()
+        dir_path = Path.joinpath(test_dir, selected_test_type.dir, test_directory_name).resolve()
+        logging.info(f"Test directory path: {dir_path}")
         # if the directory already exists, exit
-        if dir_path.is_dir():
+        if dir_path.exists():
             logging.error(f"The test directory {dir_path} already exists. Exiting...")
             raise FileExistsError
+        # Ask for the path of the reference output
+        ref_output_path = ask_output_file_path(program_name="DIRAC-CASPT2", default_path=user_dir)
+        ref_parent_dir = ref_output_path.parent
         # Get the input file path
         input_file_path = ask_input_file_path(program_name="DIRAC-CASPT2", default_path=ref_parent_dir)
 
@@ -151,7 +156,7 @@ def main():
         # Copy the input and output file to the test directory
         logging.info("Copying input, and output files to the test directory...")
         shutil.copy(input_file_path, Path.joinpath(dir_path, "active.inp"))
-        shutil.copy(ref_output_path, Path.joinpath(dir_path, f"{dirname}.out"))
+        shutil.copy(ref_output_path, Path.joinpath(dir_path, f"reference.{test_directory_name}.out"))
         # Copy the integral files to the test directory
         logging.info("Copying integral files to the test directory...")
         shutil.copy(mrconee_path, dir_path)
@@ -162,18 +167,13 @@ def main():
         # Copy the template python file to the test directory
         logging.info("Copying template python file to the test directory...")
         template_python_file_path = Path.joinpath(test_template_dir, "caspt2_energy_test", "test_template_caspt2.py")
-        python_file_path = Path.joinpath(dir_path, f"test_{dirname}.py")
+        python_file_path = Path.joinpath(dir_path, f"test_{test_directory_name}.py")
         shutil.copy(template_python_file_path, python_file_path)
 
         # Replace the template python file with the correct values
-        # Replece ref_output_file.out with the correct value
-        new_marker = "" if selected_test_type == "unmarked" else "@pytest.mark." + selected_test_type
         replace_dict = {
-            "replace_ref_output_file.out": f"reference.{dirname}.out",
-            "replace_output_filename.out": f"{dirname}.caspt2.out",
-            "replace_latest_passed.output_filename.out": f"latest_passed.{dirname}.caspt2.out",
-            "def replace_test_template": f"def test_{dirname}",
-            "# @replace_marker": new_marker,
+            "def replace_test_template": f"def test_{test_directory_name}",
+            "# @replace_marker": selected_test_type.marker,
         }
         with open(python_file_path, "r") as f:
             lines = f.readlines()
@@ -209,24 +209,18 @@ def main():
         # Ask for the type of the test(slow, normal, fast)
         selected_test_type = check_test_type()
 
-        # Ask for the path of the reference output
-        ref_output_path = ask_output_file_path(program_name="DIRAC-IVO", default_path=user_dir)
-        ref_parent_dir = ref_output_path.parent
-        # Get the point group and the molecule name
-        point_group = ask_point_group()
-        molecule_name = ask_molecule_name()
-        # Create the test directory name
-        type_str = "" if selected_test_type == "unmarked" else f"_{selected_test_type}"
-
+        # Get the test directory name
+        test_directory_name = ask_test_directory_name()
         # mkdir the test directory (the name of the directory is the name of the reference output file without the extension)
-        dirname = point_group + "_" + molecule_name + "_ivo" + type_str
-        dir_path = Path.joinpath(test_dir, selected_test_type, dirname).resolve()
+        dir_path = Path.joinpath(test_dir, selected_test_type.dir, test_directory_name).resolve()
+        logging.info(f"Test directory path: {dir_path}")
         # if the directory already exists, exit
         if dir_path.is_dir():
             logging.error(f"The test directory {dir_path} already exists. Exiting...")
             raise FileExistsError
-        # Get the input file path
-        input_file_path = ask_input_file_path(program_name="DIRAC-IVO", default_path=ref_parent_dir)
+        # Ask for the path of the reference output
+        ref_output_path = ask_output_file_path(program_name="DIRAC-IVO", default_path=user_dir)
+        ref_parent_dir = ref_output_path.parent
 
         # Ask for the DFPCMO and DFPCMONEW files
         dfpcmo_file_path = ask_general_file_path(program_name="DIRAC-IVO", file_type="DFPCMO", default_path=ref_parent_dir)
@@ -241,11 +235,11 @@ def main():
         # Copy the input and output file to the test directory
         logging.info("Copying input, and output files to the test directory...")
         shutil.copy(input_file_path, Path.joinpath(dir_path, "active.ivo.inp"))
-        shutil.copy(ref_output_path, Path.joinpath(dir_path, f"{dirname}.out"))
+        shutil.copy(ref_output_path, Path.joinpath(dir_path, f"reference.{test_directory_name}.out"))
         # Copy the DFPCMO and DFPCMONEW files to the test directory
         logging.info("Copying DFPCMO and DFPCMONEW files to the test directory...")
         shutil.copy(dfpcmo_file_path, Path.joinpath(dir_path, "DFPCMO"))
-        shutil.copy(ref_dfpcmonew_file_path, Path.joinpath(dir_path, "ref_DFPCMONEW"))
+        shutil.copy(ref_dfpcmonew_file_path, Path.joinpath(dir_path, "reference.DFPCMONEW"))
         # Copy the integral files to the test directory
         logging.info("Copying integral files to the test directory...")
         shutil.copy(Path.joinpath(integrals_file_path, "MRCONEE"), dir_path)
@@ -256,16 +250,13 @@ def main():
         # Copy the template python file to the test directory
         logging.info("Copying template python file to the test directory...")
         template_python_file_path = Path.joinpath(test_template_dir, "ivo_test", "test_template_ivo.py")
-        python_file_path = Path.joinpath(dir_path, f"test_{dirname}.py")
+        python_file_path = Path.joinpath(dir_path, f"test_{test_directory_name}.py")
         shutil.copy(template_python_file_path, python_file_path)
 
         # Replace the template python file with the correct values
-        new_marker = "" if selected_test_type == "unmarked" else "@pytest.mark." + selected_test_type
         replace_dict = {
-            "replace_output_filename.out": f"latest_passed.{dirname}.ivo.out",
-            "replace_latest_passed_output_filename.out": f"latest_passed.{dirname}.ivo.out",
-            "def replace_test_template": f"def test_{dirname}",
-            "# @replace_marker": new_marker,
+            "def replace_test_template": f"def test_{test_directory_name}",
+            "# @replace_marker": selected_test_type.marker,
         }
 
         with open(python_file_path, "r") as f: