Reformat with black 23.3.0

src/start/python/sample_force_env.py

@@ -57,7 +57,6 @@ TEST_FILE_CONTENT = """
 
 
 def sample_run(input_file_path):
-
     with cp2k.ForceEnvironment(input_file_path, "/dev/null") as fenv:
         print("potential energy: {:e}".format(fenv.potential_energy))
         print("calculating energy..")

tools/apptainer/generate_apptainer_def_files.py

@@ -84,7 +84,6 @@ def main() -> None:
         )
 
     for release in cp2k_release_list:
-
         if args.release != "all" and args.release != release:
             continue
 
@@ -94,7 +93,6 @@ def main() -> None:
             prefix = f"{package}-{release}"
 
         for mpi_implementation in mpi_implementation_list:
-
             if (
                 args.mpi_implementation != "all"
                 and args.mpi_implementation != mpi_implementation
@@ -157,7 +155,6 @@ def write_definition_file(
     target_cpu: str,
     testopts: str,
 ) -> str:
-
     if release == "master":
         branch = ""
     else:

tools/build_utils/check_archives.py

@@ -17,6 +17,7 @@ KNOWN_EXTENSIONS = (
     "cc",
 )
 
+
 # =============================================================================
 def main():
     if len(sys.argv) != 4:

tools/build_utils/discover_programs.py

@@ -9,6 +9,7 @@ from os import path
 re_program = re.compile(r"\n\s*end\s*program")
 re_main = re.compile(r"\sint\s+main\s*\(")
 
+
 # ============================================================================
 def main():
     if len(sys.argv) != 2:

tools/conventions/analyze_gfortran_warnings.py

@@ -46,6 +46,7 @@ IGNORED_WARNINGS = (
     "style of line directive is a GCC extension",
 )
 
+
 # ======================================================================================
 def check_warnings(fhandle):
     loc = loc_short = ""

tools/conventions/summarize_issues.py

@@ -7,7 +7,6 @@ import argparse
 
 
 def summarize(issue_files, suppressions):
-
     suppress = []
 
     if suppressions:

tools/coverage/test_coverage.py

@@ -8,6 +8,7 @@ from os import path
 from pprint import pformat
 from datetime import datetime
 
+
 # ===============================================================================
 def main():
     if len(sys.argv) != 3:

tools/dashboard/generate_dashboard.py

@@ -42,6 +42,7 @@ from matplotlib.ticker import AutoMinorLocator  # type: ignore
 GitSha = NewType("GitSha", str)
 ReportStatus = Literal["OK", "FAILED", "OUTDATED", "UNKNOWN"]
 
+
 # ======================================================================================
 class GitLog:
     def __init__(self) -> None:
@@ -157,7 +158,6 @@ def main() -> None:
 def gen_frontpage(
     config: ConfigParser, log: GitLog, status_fn: Path, outdir: Path, send_emails: bool
 ) -> None:
-
     status: Dict[str, Status] = {}
     if path.exists(status_fn):
         with open(status_fn, "rb") as f:
@@ -239,7 +239,6 @@ def gen_frontpage(
 
 # ======================================================================================
 def gen_archive(config: ConfigParser, log: GitLog, outdir: Path) -> None:
-
     for s in config.sections():
         print(f"Working on archive page of: {s}")
         name = config.get(s, "name")
@@ -354,7 +353,6 @@ def gen_url_list(config: ConfigParser, outdir: Path) -> None:
 def gen_plots(
     archive_reports: Dict[GitSha, Report], log: GitLog, outdir: Path, full_archive: bool
 ) -> str:
-
     ordered_shas = [c.sha for c in log.commits]
     ordered_reports = [archive_reports[s] for s in ordered_shas if s in archive_reports]
 
@@ -414,7 +412,6 @@ def make_plot_data(fn: Path, plot: AggregatedPlot, max_age: int, log: GitLog) ->
 def make_plot_image(
     fn: Path, plot: AggregatedPlot, max_age: int, full_archive: bool
 ) -> None:
-
     # Setup figure.
     fig = plt.figure(figsize=(12, 4))
     fig.subplots_adjust(bottom=0.18, left=0.06, right=0.70)
@@ -468,7 +465,6 @@ def send_notification(
     s: str,
     send_emails: bool,
 ) -> None:
-
     idx_end = log.index_by_sha[report.sha] if report.sha else 0
     if not last_ok:
         return  # we don't know when this started

tools/dashboard/generate_regtest_survey.py

@@ -16,6 +16,7 @@ import re
 # ======================================================================================
 Report = NewType("Report", Dict[str, str])
 
+
 # ======================================================================================
 @dataclasses.dataclass
 class TestDef:

tools/docker/generate_dockerfiles.py

@@ -7,6 +7,7 @@ from typing import Any
 import argparse
 import io
 
+
 # ======================================================================================
 def main() -> None:
     parser = argparse.ArgumentParser()

tools/docker/scripts/plot_performance.py

@@ -6,6 +6,7 @@ import re
 import sys
 from collections import OrderedDict
 
+
 # ======================================================================================
 def main():
     if len(sys.argv) < 4 or (len(sys.argv) - 1) % 3 != 0:

tools/fix_unused_public.py

@@ -87,7 +87,6 @@ def clean_publics(fn, unused):
 
         without_comment = re.sub("!.*", "", line).strip()
         if len(without_comment) > 0 and without_comment[-1] != "&":
-
             # flush new_public
             for i, entry in enumerate(new_public):
                 if i == 0:

tools/logo/gen_cp2k_logo.py

@@ -7,6 +7,7 @@
 import os
 import sys
 
+
 # -------------------------------------------------------------------------------
 def main():
     gen_povray()

tools/minimax_tools/minimax_to_fortran_source.py

@@ -103,7 +103,6 @@ def format_array(
     begin: str = "[",
     end: str = "]",
 ) -> List[str]:
-
     lines: List[str] = [" " * indent + begin]
     for i, x in enumerate(array):
         if i % wrap == 0 and i > 0:

tools/precommit/format_makefile.py

@@ -16,7 +16,6 @@ def main() -> None:
     lines_out = []
     continuation = False
     for line in makefile.read_text(encoding="utf8").split("\n"):
-
         # Remove trailing whitespaces.
         line = line.rstrip()
 

tools/precommit/precommit.py

@@ -26,6 +26,7 @@ SCRATCH_DIR = Path("./obj/precommit")
 CACHE_FILE = SCRATCH_DIR / "cache.json"
 SERVER = os.environ.get("CP2K_PRECOMMIT_SERVER", "https://precommit.cp2k.org")
 
+
 # ======================================================================================
 def main() -> None:
     # Parse command line arguments.

tools/precommit/precommit_server.py

@@ -16,6 +16,7 @@ app.config["MAX_CONTENT_LENGTH"] = 1024 * 1024  # 1MB
 app.logger.setLevel(logging.INFO)
 app.logger.info("CP2K Precommit Server is up and running :-)")
 
+
 # ======================================================================================
 @app.route("/")
 def hello():

tools/prettify/prettify_test.py

@@ -23,7 +23,6 @@ class TestSingleFileFolder(unittest.TestCase):
         shutil.rmtree(self.tempdir)
 
     def test_prettify(self):
-
         # call prettify, the return value should be 0 (OK)
         self.assertEqual(main([self.fname]), 0)
 

tools/regtesting/do_regtest.py

@@ -39,6 +39,7 @@ KEEPALIVE_SKIP_DIRS = [
     "QS/regtest-mp2-grad-2",
 ]
 
+
 # ======================================================================================
 async def main() -> None:
     parser = argparse.ArgumentParser(description="Runs CP2K regression test suite.")
@@ -575,7 +576,6 @@ async def run_regtests_classic(batch: Batch, cfg: Config) -> List[TestResult]:
 def eval_regtest(
     batch: Batch, test: Regtest, duration: float, returncode: int, timed_out: bool
 ) -> TestResult:
-
     output_bytes = test.out_path.read_bytes() if test.out_path.exists() else b""
     output = output_bytes.decode("utf8", errors="replace")
     output_tail = "\n".join(output.split("\n")[-100:])

tools/regtesting/prettify_TEST_FILES.py

@@ -5,6 +5,7 @@
 import sys
 from os import path
 
+
 # ===============================================================================
 def main():
     if len(sys.argv) != 2: