allow CI to fail if ruff or black is unhappy, and format source to make it pass

mpsd-software-environment.py

@@ -12,11 +12,15 @@ Build toolchains using Spack.\n
 
 This function builds toolchains for MPSD-HPC at the appropriate directory, \n
 for given system architecture and MPSD software stack version.\n
-The toolchains are built using the bash script spack_setup.sh, and the results are logged.
-"""
+The toolchains
+are built using the bash script spack_setup.sh, and the results are logged. """
 config_vars = {
     "cmd_log_file": "install.log",
-    "build_log_file": f"logs/mpsd_spack_ver_toolchains_{datetime.datetime.now().replace(microsecond=0).isoformat()}.log",  # TODO: modify toolchains,mpsd_spack_ver when the variable is available
+    "build_log_file": (
+        "logs/mpsd_spack_ver_toolchains_"
+        f"{datetime.datetime.now().replace(microsecond=0).isoformat()}.log"
+    ),
+    # TODO: modify toolchains,mpsd_spack_ver when the variable is available
     "spack_environments_repo": "https://gitlab.gwdg.de/mpsd-cs/spack-environments.git",
 }
 
@@ -43,10 +47,11 @@ class os_chdir:
 def setup_log_cmd(
     mpsd_release: str, script_dir: str, msg: str = None, *args, **kwargs
 ) -> None:
-    """
-    The setup_log_cmd function logs the command used to build the toolchains,
-    along with information about the software environment installer branch, the Spack environments branch,
-    and the commit hashes of each. It also logs steps taken in install process using the optional message argument.
+    """The setup_log_cmd function logs the command used to build the
+    toolchains, along with information about the software environment installer
+    branch, the Spack environments branch, and the commit hashes of each. It
+    also logs steps taken in install process using the optional message
+    argument.
 
     Args:
         mpsd_release (str): The name of the release to install toolchains for.
@@ -55,16 +60,18 @@ def setup_log_cmd(
 
     Returns:
         None
+
     """
     release_base_dir = script_dir / mpsd_release
 
+    # Write to the log file with the following format
+    # --------------------------------------------------
+    # 2023-02-29T23:32:01, install-software-environment.py --release 23b --install ALL
+    # Software environment installer branch: script_branch (commit hash: \
+    #    script_commit_hash)
+    # Spack environments branch: dev-23a (commit hash: spe_commit_hash)
+    # MSGs
     with os_chdir(release_base_dir):
-        # Write to the log file with the following format
-        # --------------------------------------------------
-        # 2023-02-29T23:32:01, install-software-environment.py --release dev-23a --install ALL
-        # Software environment installer branch: script_branch (commit hash: script_commit_hash)
-        # Spack environments branch: dev-23a (commit hash: spe_commit_hash)
-        # MSGs
         with open(config_vars["cmd_log_file"], "a") as f:
             if msg:
                 # Write the message to the log file
@@ -101,17 +108,19 @@ def setup_log_cmd(
                 # Write to log file
                 f.write(f"{datetime.datetime.now().isoformat()}, {cmd_line}\n")
                 f.write(
-                    f"Software environment installer branch: {script_branch} (commit hash: {script_commit_hash})\n"
+                    f"Software environment installer branch: {script_branch} "
+                    f"(commit hash: {script_commit_hash})\n"
                 )
                 f.write(
-                    f"Spack environments branch: {spe_branch} (commit hash: {spe_commit_hash})\n"
+                    f"Spack environments branch: {spe_branch} "
+                    f"(commit hash: {spe_commit_hash})\n"
                 )
 
 
 def create_dir_structure(mpsd_release: str, script_dir: Path) -> None:
-    """
-    The create_dir_structure function creates the directory structure for the specified release
-    and clones the Spack environments repository if it doesn't exist.
+    """The create_dir_structure function creates the directory structure for
+    the specified release and clones the Spack environments repository if it
+    doesn't exist.
 
     Args:
     - mpsd_release: A string representing the MPSD release version.
@@ -119,6 +128,7 @@ def create_dir_structure(mpsd_release: str, script_dir: Path) -> None:
 
     Returns:
     - None
+
     """
     # Create the directory structure for the release
     release_base_dir = script_dir / mpsd_release
@@ -135,12 +145,14 @@ def create_dir_structure(mpsd_release: str, script_dir: Path) -> None:
                 ]
             )
         with os_chdir("spack-environments"):
-            # Git fetch and checkout the release branch and git pull to be sure that the resulting repo is up to date
+            # Git fetch and checkout the release branch and git pull
+            # to be sure that the resulting repo is up to date
             subprocess.run(["git", "fetch", "--all"])
             checkout_result = subprocess.run(["git", "checkout", mpsd_release])
             if checkout_result.returncode != 0:
                 raise Exception(
-                    "Release branch does not exist in spack-environment repo \n. Check for typos."
+                    "Release branch does not exist in spack-environment repo \n."
+                    "Check for typos."
                 )
             subprocess.run(["git", "pull"])
 
@@ -157,10 +169,12 @@ def get_release_info(mpsd_release: str, script_dir: Path) -> Tuple[str, str, Lis
     Returns:
     - spe_branch: str, the name of the branch for the Spack environments repository.
     - spe_commit_hash: str, the commit hash for the Spack environments repository.
-    - available_toolchains: list, a list of strings representing the available toolchains for the release.
+    - available_toolchains: list, a list of strings representing the available
+      toolchains for the release.
 
     Raises:
-    - Exception: If the release directory does not exist. Run `create_dir_structure()` first.
+    - Exception: If the release directory does not exist. Run `create_dir_structure()`
+      first.
     """
     # Get the info for release
     release_base_dir = script_dir / mpsd_release
@@ -189,16 +203,20 @@ def get_release_info(mpsd_release: str, script_dir: Path) -> Tuple[str, str, Lis
 
 def prepare_environment(mpsd_release: str, script_dir: Path) -> List[str]:
     """
-    - Creates the directory structure for the given MPSD release and clones the spack-environments repository.
-    - Determines the branch and commit hash of the spack-environments repository and the available toolchains.
+    - Creates the directory structure for the given MPSD release and clones the
+      spack-environments repository.
+    - Determines the branch and commit hash of the spack-environments repository and
+      the available toolchains.
     - Logs the command usage.
 
     Args:
     - mpsd_release (str): The name of the MPSD release to prepare the environment for.
-    - script_dir (pathlib.Path): The base directory to create the release folder and clone the spack-environments repository into.
+    - script_dir (pathlib.Path): The base directory to create the release folder and
+      clone the spack-environments repository into.
 
     Returns:
-    - available_toolchains (list): A list of available toolchains for the given MPSD release.
+    - available_toolchains (list): A list of available toolchains for the given MPSD
+      release.
     """
     create_dir_structure(mpsd_release, script_dir)
     spe_branch, spe_commit_hash, available_toolchains = get_release_info(
@@ -217,24 +235,34 @@ def install_environment(
     force_reinstall: bool = False,
     enable_build_cache: bool = False,
 ) -> None:
-    """
-    Installs the specified MPSD release and toolchains to the specified directory using Spack.
+    """Installs the specified MPSD release and toolchains to the specified
+    directory using Spack.
 
     Args:
         mpsd_release: A string representing the MPSD release version.
-        toolchains: A list of strings representing the toolchains to install (e.g., "foss2021a-mpi", "global_generic", "ALL").
-        script_dir: A Path object representing the path to the directory where the release and toolchains will be installed.
-        force_reinstall: A boolean indicating whether to force a reinstallation even if the release and toolchains already exist. Defaults to False.
-        enable_build_cache: A boolean indicating whether to build the build cache when installing toolchains. Defaults to False.
+
+        toolchains: A list of strings representing the toolchains to install
+                    (e.g., "foss2021a-mpi", "global_generic", "ALL").
+
+        script_dir: A Path object representing the path to the directory where
+                    the release and toolchains will be installed.
+
+        force_reinstall: A boolean indicating whether to force a reinstallation
+                    even if the release and toolchains already exist. Defaults to False.
+
+        enable_build_cache: A boolean indicating whether to build the build
+                    cache when installing toolchains. Defaults to False.
 
     Raises:
         Exception: If a requested toolchain is not available in the specified release.
 
     Returns:
         None
+
     """
     print(
-        f"Installing release {mpsd_release} with toolchains {toolchains} to {script_dir}"
+        f"Installing release {mpsd_release} with toolchains {toolchains} "
+        f"to {script_dir}"
     )
 
     # Set required variables
@@ -254,9 +282,11 @@ def install_environment(
     if toolchains == "ALL":
         toolchains = available_toolchains
     elif toolchains == "NONE":
-        # No toolchains requested, so we only create the env and print the list of available toolchains
+        # No toolchains requested, so we only create the env and print the
+        # list of available toolchains
         print(
-            f"No toolchains requested. Available toolchains for release {mpsd_release} are: \n {available_toolchains}"
+            "No toolchains requested. Available toolchains for release "
+            f"{mpsd_release} are: \n {available_toolchains}"
         )
         return
 
@@ -274,7 +304,8 @@ def install_environment(
             os.mkdir("logs")
         for toolchain in toolchains:
             # Set the install log file name to config_vars["install_log_file"]
-            # and replace _toolchains_ with the toolchain name and _mpsd_spack_ver_ with mpsd_release
+            # and replace _toolchains_ with the toolchain name and
+            # _mpsd_spack_ver_ with mpsd_release
 
             print(f"Installing toolchain {toolchain} to {toolchain_dir}")
             install_log_file = (
@@ -291,10 +322,14 @@ def install_environment(
             setup_log_cmd(
                 mpsd_release,
                 script_dir,
-                msg=f"CMD: bash {spack_setup_script} {' '.join(install_flags)} {toolchain}",
+                msg=(
+                    f"CMD: bash {spack_setup_script} {' '.join(install_flags)}"
+                    "{toolchain}"
+                ),
             )
             subprocess.run(
-                f"bash {spack_setup_script} {' '.join(install_flags)} {toolchain} 2>&1 | tee -a {install_log_file} ",
+                f"bash {spack_setup_script} {' '.join(install_flags)} {toolchain} 2>&1 "
+                f"| tee -a {install_log_file} ",
                 shell=True,
             )
 
@@ -353,17 +388,26 @@ def main():
                     dest="toolchains",
                     nargs="+",
                     default="NONE",
-                    help="List of toolchains to install (use '--toolchains ALL' to install all toolchains). If nothing is specified, list of available toolchains for the release would be shown after creating the environment.",
+                    help=(
+                        "List of toolchains to install (use '--toolchains ALL' to "
+                        "install all toolchains). If nothing is specified, list of"
+                        "available toolchains for the release would be shown after"
+                        "creating the environment."
+                    ),
                 )
                 subp.add_argument(
                     "--enable-build-cache",
                     action="store_true",
-                    help="Enable Spack build cache. Useful for reinstallation but consumes time and disk space",
+                    help=(
+                        "Enable Spack build cache. Useful for reinstallation but"
+                        "consumes time and disk space"
+                    ),
                 )
     # Carry out the action
     args = parser.parse_args()
 
-    # target dir is the place where this script exists. the release `dev` in script_dir/dev-23a
+    # target dir is the place where this script exists. the
+    # release `dev` in script_dir/dev-23a
     script_dir = Path(os.path.dirname(os.path.realpath(__file__)))
 
     # Check the command and run related function