Merge pull request #190 from RQC-HU/allow-testing-outside-bindir

Allow testing outside bindir

.gitignore

@@ -11,8 +11,8 @@
 # Ignore object files
 bin/
 
-# Ignore build directory
-build/
+# Ignore build* directory
+build*
 
 # Ignore object files and module files
 *.o

CMakeLists.txt

@@ -8,7 +8,6 @@ option(MPI "Enable MPI?" OFF)
 option(OPENMP "Enable OpenMP?" OFF)
 option(MKL "Enable MKL?" ON)
 
-set(EXECUTABLE_OUTPUT_PATH ${CMAKE_CURRENT_SOURCE_DIR}/bin) # Set executable output path
 set(CMAKE_Fortran_MODULE_DIRECTORY ${PROJECT_BINARY_DIR}/modules) # Set module output path
 
 # Deny In-source build ( Ref : https://github.com/eigenteam/eigen-git-mirror/blob/36b95962756c1fce8e29b1f8bc45967f30773c00/CMakeLists.txt#L7-L9)
@@ -73,10 +72,10 @@ endif()
 
 add_subdirectory(src)
 add_subdirectory(test)
-configure_file(${PROJECT_SOURCE_DIR}/tools/dcaspt2_input ${EXECUTABLE_OUTPUT_PATH}/dcaspt2 COPYONLY)
-configure_file(${PROJECT_SOURCE_DIR}/tools/gen_dcaspt2_restart ${EXECUTABLE_OUTPUT_PATH}/gen_dcaspt2_restart COPYONLY)
-install(PROGRAMS ${EXECUTABLE_OUTPUT_PATH}/dcaspt2 DESTINATION ${CMAKE_INSTALL_PREFIX})
-install(PROGRAMS ${EXECUTABLE_OUTPUT_PATH}/gen_dcaspt2_restart DESTINATION ${CMAKE_INSTALL_PREFIX})
+configure_file(${PROJECT_SOURCE_DIR}/tools/dcaspt2_input ${PROJECT_BINARY_DIR}/dcaspt2 COPYONLY)
+configure_file(${PROJECT_SOURCE_DIR}/tools/gen_dcaspt2_restart ${PROJECT_BINARY_DIR}/gen_dcaspt2_restart COPYONLY)
+install(PROGRAMS ${PROJECT_BINARY_DIR}/dcaspt2 DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(PROGRAMS ${PROJECT_BINARY_DIR}/gen_dcaspt2_restart DESTINATION ${CMAKE_INSTALL_PREFIX})
 
 # Create a custom target named commit_hash
 add_custom_target(commit_hash ALL)
@@ -87,9 +86,9 @@ add_custom_command(
   PRE_BUILD
   COMMAND ${CMAKE_COMMAND}
   -DCMAKE_INSTALL_PREFIX=${CMAKE_INSTALL_PREFIX}
-  -DEXECUTABLE_OUTPUT_PATH=${EXECUTABLE_OUTPUT_PATH}
+  -DPROJECT_BINARY_DIR=${PROJECT_BINARY_DIR}
   -DPROJECT_SOURCE_DIR=${PROJECT_SOURCE_DIR}
   -P ${PROJECT_SOURCE_DIR}/cmake/commit_hash.cmake
   ALWAYS
 )
-install(FILES ${EXECUTABLE_OUTPUT_PATH}/.commit_hash DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(FILES ${PROJECT_BINARY_DIR}/.commit_hash DESTINATION ${CMAKE_INSTALL_PREFIX})

README.ja.md

@@ -101,7 +101,7 @@ git clone --depth=1 https://github.com/RQC-HU/dirac_caspt2.git
 - このプログラムはsetupスクリプトを使用してビルドできます
   - CMakeコマンドを直接使用してビルドすることもできますが、setupスクリプトを使用することをおすすめします
   - CMakeを直接使用してビルドしたい場合は、[CMakeビルドオプション](#cmakeビルドオプション)を参照してください
-- デフォルトでは、ビルドした結果のバイナリとdcaspt2スクリプトはbinディレクトリ直下に配置されます
+- デフォルトでは、ビルドした結果のバイナリとdcaspt2スクリプトはbuildディレクトリ直下に配置されます
 
 ### Basic build
 
@@ -247,7 +247,7 @@ pytest --all
 
 ### Calculation
 
-- ビルド後に作られるbinディレクトリ直下またはprefixを指定した場合はインストール先のディレクトリ直下のdcaspt2スクリプトを用いて計算を行います
+- ビルド後に作られるbuildディレクトリ直下またはprefixを指定した場合はインストール先のディレクトリ直下のdcaspt2スクリプトを用いて計算を行います
   - dcaspt2スクリプトで使用可能なオプションはdcaspt2 -hで確認できます
   - 例えば以下のように使用します
 

README.md

@@ -237,11 +237,11 @@ The following custom CMake build options are currently supported
 ### Calculation
 
 - You can use this program with the dcaspt2 script
-  - The dcaspt2 script is located in the bin directory or in the destination directory if installed by specifying with a --prefix option.
+  - The dcaspt2 script is located in the build directory (by default) or in the destination directory if installed by specifying with a --prefix option.
 
     ```sh
     # If you did not install with --prefix
-    /path/to/dirac_caspt2/bin/dcaspt2 -i input_file
+    /path/to/dirac_caspt2/build/dcaspt2 -i input_file
     # If you installed with --prefix
     $PREFIX/dcaspt2 -i input_file
     ```

cmake/commit_hash.cmake

@@ -1,6 +1,6 @@
 message(STATUS "Getting git hash")
 message(STATUS "commit_hash.cmake PROJECT_SOURCE_DIR: ${PROJECT_SOURCE_DIR}")
-message(STATUS "commit_hash.cmake EXECUTABLE_OUTPUT_PATH: ${EXECUTABLE_OUTPUT_PATH}")
+message(STATUS "commit_hash.cmake PROJECT_BINARY_DIR: ${PROJECT_BINARY_DIR}")
 message(STATUS "commit_hash.cmake CMAKE_INSTALL_PREFIX: ${CMAKE_INSTALL_PREFIX}")
 set(git_hash "unknown") # Default value
 
@@ -17,4 +17,4 @@ else()
     set(git_hash "unknown")
 endif()
 
-file(WRITE ${EXECUTABLE_OUTPUT_PATH}/.commit_hash "${git_hash}")
+file(WRITE ${PROJECT_BINARY_DIR}/.commit_hash "${git_hash}")

test/conftest.py → conftest.py

@@ -5,6 +5,7 @@
 from typing import List, Tuple
 
 import pytest
+
 from module_testing import create_test_command_dcaspt2
 
 slow_only_option = "--slowonly"
@@ -16,6 +17,7 @@ def pytest_addoption(parser: pytest.Parser) -> None:
     parser.addoption(slow_only_option, action="store_true", default=False, help="run only very slow tests")
     parser.addoption(dev_option, action="store_true", default=False, help="run tests for development")
     parser.addoption(runall_option, action="store_true", default=False, help="run all tests")
+    parser.addoption("-B", "--build-dir", action="store", default="build", help="build directory [default: build]")
     parser.addoption(
         "--mpi",
         type=int,
@@ -48,7 +50,6 @@ def save(request: pytest.FixtureRequest):
 
 @pytest.fixture(scope="function")
 def env_setup_caspt2(request: pytest.FixtureRequest, mpi_num_process: int, omp_num_threads: int, save: bool) -> Tuple[Path, Path, Path, Path, str]:
-    root_path = Path(__file__).parent.parent
     test_path = Path(request.fspath).parent
     # test_name is the name of the test file without the extension and the first test_.
     # (e.g.) /path/to/test/slow/c1_methane_slow/test_c1_methane_slow.py -> c1_methane_slow
@@ -63,7 +64,7 @@ def env_setup_caspt2(request: pytest.FixtureRequest, mpi_num_process: int, omp_n
     ref_output_path = test_path / ref_output_file
     output_path = test_path / output_filename
     latest_passed_path = test_path / latest_passed_output
-    dcaspt2 = root_path / "bin/dcaspt2"
+    dcaspt2 = request.config.build_dir / "dcaspt2"
     test_command = create_test_command_dcaspt2(dcaspt2, mpi_num_process, omp_num_threads, input_path, output_path, test_path, save)
 
     return (
@@ -77,7 +78,6 @@ def env_setup_caspt2(request: pytest.FixtureRequest, mpi_num_process: int, omp_n
 
 @pytest.fixture(scope="function")
 def env_setup_ivo(request: pytest.FixtureRequest, mpi_num_process: int, omp_num_threads: int, save: bool) -> Tuple[Path, Path, Path, Path, str]:
-    root_path = Path(__file__).parent.parent
     test_path = Path(request.fspath).parent
     # test_name is the name of the test file without the extension and the first test_.
     # (e.g.) /path/to/test/dev/ivo_c32h_n2_dev_dirac22/test_ivo_c32h_n2_dev_dirac22.py -> ivo_c32h_n2_dev_dirac22
@@ -95,7 +95,7 @@ def env_setup_ivo(request: pytest.FixtureRequest, mpi_num_process: int, omp_num_
     latest_passed_DFPCMONEW_path = test_path / latest_passed_output
     output_path = test_path / output_filename
     latest_passed_output_path = test_path / latest_passed_output
-    dcaspt2 = root_path / "bin/dcaspt2"
+    dcaspt2 = request.config.build_dir / "dcaspt2"
     is_ivo = True
     test_command = create_test_command_dcaspt2(dcaspt2, mpi_num_process, omp_num_threads, input_path, output_path, test_path, save, is_ivo)
 
@@ -115,15 +115,24 @@ def env_setup_gen_restart_file(request: pytest.FixtureRequest) -> Tuple[Path, Pa
     caller_name = request.function.__name__
     caller_path = Path(request.node.path).expanduser().resolve().parent
 
-    root_path = Path(__file__).parent.parent
-    gen_restart_path = root_path / "bin/gen_dcaspt2_restart"
+    gen_restart_path = request.config.build_dir / "gen_dcaspt2_restart"
     test_path = Path(request.node.path).parent
     input_path = caller_path / f"{caller_name}.in"
     expected_path = caller_path / f"expected_{caller_name}"
     return (gen_restart_path, test_path, input_path, expected_path)
 
+@pytest.fixture(scope="function")
+def env_setup_unittest(request: pytest.FixtureRequest):
+    def _env_setup_unittest(exe_name: str) -> Path:
+        build_dir = request.config.build_dir
+        exe_path = build_dir / exe_name
+        return exe_path
+    return _env_setup_unittest
 
 def pytest_configure(config: pytest.Config) -> None:
+    config.build_dir = Path(config.getoption("--build-dir")).expanduser().resolve()
+    if not config.build_dir.exists():
+        raise FileNotFoundError(f"build directory {config.build_dir} does not exist.")
     config.addinivalue_line("markers", "slowonly: mark test as slow to run")
     config.addinivalue_line("markers", "dev: mark test as for development")
 

test/module_testing.py → module_testing.py

@@ -79,6 +79,7 @@ def check_test_returncode(process: "subprocess.CompletedProcess[str]") -> None:
     if process.returncode != 0:
         raise Exception("ERROR: Process failed. return code status : " + str(process.returncode))
 
+
 def get_multi_caspt2_energy_from_output_file(file_path: str) -> List[float]:
     with open(file_path, encoding="utf-8", mode="r") as output_file:
         try:
@@ -91,6 +92,7 @@ def get_multi_caspt2_energy_from_output_file(file_path: str) -> List[float]:
             error_message = f"{error}\nERROR: Failed to get the CASPT2 energy from the reference file {file_path}."
             raise Exception(error_message)
 
+
 def get_caspt2_energy_from_output_file(file_path: str) -> float:
     with open(file_path, encoding="utf-8", mode="r") as output_file:
         try:

setup

@@ -12,6 +12,7 @@ from pathlib import Path
 
 def define_args() -> "argparse.Namespace":
     parser = argparse.ArgumentParser(description="This script is used as a setup script for this project.")
+    parser.add_argument("-B", "--build-dir", type=str, dest="build_dir", default="build", help="Specify the build directory. [default: build]")
     parser.add_argument("--build", action="store_true", help="Build the project after the setup. [default: False]")
     parser.add_argument("--build-type", type=str, help="Specify the build type. (release, debug can be specified.) [default: release]")
     parser.add_argument("--fc", type=str, help="The path to the Fortran compiler.(If not specified, the default compiler will be used.)")
@@ -32,7 +33,16 @@ def define_args() -> "argparse.Namespace":
     return parser.parse_args()
 
 
-def preprocess(args: "argparse.Namespace", exec_path: Path, script_path: Path) -> str:
+def validate_build_dir(build_dir: Path, script_path: Path):
+    banned_dir_names = ["__pycache__", ".devcontainer", ".git", ".github", ".pytest_cache", ".vscode", "cmake", "src", "test", "tools"]
+    banned_dirs = set(script_path / banned_dir_name for banned_dir_name in banned_dir_names)
+    if build_dir in banned_dirs:
+        logging.error(f"Build directory {build_dir} is not allowed because it is a reserved directory.")
+        logging.error(f"banned_dirs: {[d.as_posix() for d in banned_dirs]}")
+        raise ValueError(f"Build directory {build_dir} is not allowed.")
+
+
+def preprocess(args: "argparse.Namespace", build_dir: Path) -> str:
     def check_cmake_version() -> None:
         logging.info("Checking if CMake is installed and the version is 3.14 or later...")
         try:
@@ -69,15 +79,12 @@ def preprocess(args: "argparse.Namespace", exec_path: Path, script_path: Path) -
             raise  # raise the FileNotFoundError exception to exit the script with an error code.
 
     def clean_dir() -> None:
-        """Remove build and bin directories before configuring the source code."""
+        """Remove build directories before configuring the source code."""
         logging.info("Cleaning the build directory...")
-        remove_dirs_name = ["build", "bin"]
-        for rmdir_name in remove_dirs_name:
-            rmdir = (script_path / rmdir_name).resolve()
-            logging.info(f"Checking if {rmdir} exists...")
-            if rmdir.exists():
-                shutil.rmtree(rmdir)
-                logging.info(f"Removed the directory {rmdir}")
+        logging.info(f"Checking if {build_dir} exists...")
+        if build_dir.exists():
+            shutil.rmtree(build_dir)
+            logging.info(f"Removed the directory {build_dir}")
 
     def set_compiler() -> str:
         if args.fc is not None:
@@ -135,51 +142,53 @@ def preprocess(args: "argparse.Namespace", exec_path: Path, script_path: Path) -
     return cmake_flags
 
 
-def configure_source(cmake_flags: str, script_path: Path) -> None:
+def configure_source(build_dir: Path, cmake_flags: str) -> None:
     logging.info(f"CMake flags are {cmake_flags}")
-    build_dir = (script_path / "build").resolve()
     build_dir.mkdir(exist_ok=True)
     command = f"cmake -B {build_dir} {cmake_flags}"
     with open("cmake_build_command.log", "w") as f:
         f.write(command)
     logging.info(f"BUILD COMMAND is {command}")
-    logging.info(f"Build command is saved in {script_path}/cmake_build_command.log")
+    logging.info(f"Build command is saved in {Path.cwd().resolve()}/cmake_build_command.log")
     subprocess.run(command.split(), check=True)
     logging.info("Successfully configured the source code.")
 
 
-def build(args: "argparse.Namespace") -> None:
+def build(args: "argparse.Namespace", build_dir: Path) -> None:
     num_of_process = args.parallel
     if num_of_process == -1:
         # const value of -j option, which means the native build tool's default number is used.
         # (https://cmake.org/cmake/help/latest/manual/cmake.1.html#cmdoption-cmake-build-j)
-        cmd = "cmake --build build -j"
+        cmd = f"cmake --build {build_dir} -j"
     else:
-        cmd = f"cmake --build build -j {num_of_process}"
+        cmd = f"cmake --build {build_dir} -j {num_of_process}"
     subprocess.run(cmd.split(), check=True)
     logging.info("Successfully built the project.")
 
 
 def main():
 
     logging.info("Start dirac_caspt2 setup script.")
-    exec_path = Path.cwd().resolve()
     script_path = Path(__file__).parent.resolve()
     os.chdir(script_path)
 
     args = define_args()
-    cmake_flags = preprocess(args, exec_path, script_path)
-    configure_source(cmake_flags, script_path)
+    build_dir = Path(args.build_dir).expanduser().resolve()
+    validate_build_dir(build_dir, script_path)
+    logging.info(f"build path is {build_dir}")
+    cmake_flags = preprocess(args, build_dir)
+    configure_source(build_dir, cmake_flags)
 
     if not args.build:
         finish_message = "Finished the setup script.\n\n If you want to build the project, please run the following command: \n\tcmake --build build\n or\n\tmake -C build\n After building the project successfully, you should run tests!\n"
     else:
-        build(args)
+        build(args, build_dir)
         finish_message = "Finished the setup script.\n"
     logging.info(finish_message)
 
     mpi_option_message = " --mpi=[number of MPI processes]" if args.mpi else ""
     omp_option_message = " --omp=[number of OpenMP threads per one process]" if args.omp else ""
+    build_dir_option_message = f" --build-dir={build_dir}"
     enable_or_disable_mpi = "set" if args.mpi else "do not set"
 
     logging.info(
@@ -189,9 +198,9 @@ def main():
         \tpip install pytest\n\n\
         You {enable_or_disable_mpi} --mpi option. Therefore, you should run one of the following tests:\n\
         - Run all tests:\n\
-        \tpytest --all{mpi_option_message}{omp_option_message}\n\
+        \tpytest --all{build_dir_option_message}{mpi_option_message}{omp_option_message}\n\
         - Run tests excluding the tests long time to run:\n\
-        \tpytest{mpi_option_message}{omp_option_message}\n\
+        \tpytest{build_dir_option_message}{mpi_option_message}{omp_option_message}\n\
         For more information, please read the {script_path}/README.md file."
     )
 

src/CMakeLists.txt

@@ -83,4 +83,7 @@ add_executable(r4dcaspt2exe
 )
 target_link_libraries(r4dcaspt2exe dcaspt2_module)
 
+# r4dcaspt2exe is placed in the PROJECT_BINARY_DIR on build time
+set_target_properties(r4dcaspt2exe PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}")
+
 install(TARGETS r4dcaspt2exe RUNTIME DESTINATION ${CMAKE_INSTALL_PREFIX})

test/unit_test/lowercase/CMakeLists.txt

@@ -4,3 +4,4 @@ add_executable(test_lowercase_exe
   test_lowercase.f90
 )
 target_link_libraries(test_lowercase_exe dcaspt2_module)
+set_target_properties(test_lowercase_exe PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}")

test/unit_test/lowercase/test_lowercase.py

@@ -11,13 +11,14 @@
 
 
 @pytest.mark.dev
-def test_lowercase():
+def test_lowercase(env_setup_unittest):
+    exe_file_path = env_setup_unittest("test_lowercase_exe")
+    print(f"Test command: {exe_file_path}")
 
     # Set file names
     ref_output_file = "expected"  # Reference
     output_filename = "result.out"  # Output (This file is compared with Reference)
     latest_passed_output = "latest_passed.result.out"  # latest passed output (After test, the output file is moved to this)
-    exe_filename = "test_lowercase_exe"  # Executable file
 
     # Get this files path and change directory to this path
     test_path = os.path.dirname(os.path.abspath(__file__))  # The path of this file
@@ -28,7 +29,6 @@ def test_lowercase():
     ref_output_file_path = os.path.abspath(os.path.join(test_path, ref_output_file))
     output_file_path = os.path.abspath(os.path.join(test_path, output_filename))
     latest_passed_path = os.path.abspath(os.path.join(test_path, latest_passed_output))
-    exe_file_path = os.path.abspath(os.path.join(test_path, exe_filename))
 
     is_binary_file_exist(exe_file_path)
     delete_scratch_files([output_filename], test_path)

test/unit_test/ras3_bitcheck/CMakeLists.txt

@@ -4,3 +4,4 @@ add_executable(ras3_bitcheck_exe
   test_ras3_bitcheck.f90
 )
 target_link_libraries(ras3_bitcheck_exe dcaspt2_module)
+set_target_properties(ras3_bitcheck_exe PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}")

test/unit_test/ras3_bitcheck/test_ras3_bitcheck.py

@@ -9,7 +9,8 @@
 
 
 @pytest.mark.dev
-def test_ras3_bitcheck():
+def test_ras3_bitcheck(env_setup_unittest):
+    exe_file_path = env_setup_unittest("ras3_bitcheck_exe")
     # Current path
     test_path = os.path.dirname(os.path.abspath(__file__))
 
@@ -19,12 +20,10 @@ def test_ras3_bitcheck():
     # input/output/executable file names
     ref_output_file = "expected"
     result_filename = "result.out"
-    exe_filename = "ras3_bitcheck_exe"
 
     # Absolute path to input/output/executable files
     ref_output_file_path = os.path.abspath(os.path.join(test_path, ref_output_file))
     result_file_path = os.path.abspath(os.path.join(test_path, result_filename))
-    exe_file_path = os.path.abspath(os.path.join(test_path, exe_filename))
 
     is_binary_file_exist(exe_file_path)
     test_command = create_test_command(mpi_num_process=1, binaries=[exe_file_path])

test/unit_test/ras_input_reader/CMakeLists.txt

@@ -4,3 +4,4 @@ add_executable(test_ras_input_reader_exe
   test_ras_input_reader.f90
 )
 target_link_libraries(test_ras_input_reader_exe dcaspt2_module)
+set_target_properties(test_ras_input_reader_exe PROPERTIES RUNTIME_OUTPUT_DIRECTORY "${PROJECT_BINARY_DIR}")