comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-27 13:45:19 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions

Add openPMD output

Browse source
This commit is contained in:
Franz Pöschel 2026-01-06 12:57:32 +01:00 • committed by GitHub
parent 731b0ae562
commit 7c648bcc1f
No known key found for this signature in database
GPG key ID: B5690EEEBB952194
21 changed files with 4258 additions and 245 deletions
Download patch file Download diff file Expand all files Collapse all files

2
tools/precommit/check_file_properties.py
View file

@ -76,6 +76,8 @@ FLAG_EXCEPTIONS = (
r"__LIBXSMM2",
r"CPVERSION",
r"_WIN32",
r"OPENPMDAPI_VERSION_GE",
r"openPMD_HAVE_MPI",
# TODO: Add CMake support for the following flags or remove the corresponding code.
# See also https://github.com/cp2k/cp2k/issues/4611
r"__PW_FPGA",

11
tools/precommit/precommit.py
View file

@ -225,11 +225,12 @@ def process_file(fn: str, allow_modifications: bool) -> None:
run_remote_tool("clangformat", fn)
if re.match(r".*\.(cc|cpp|cxx|hcc|hpp|hxx)$", fn):
if fn.endswith("/torch_c_api.cpp"):
# Begrudgingly tolerated because PyTorch has no C API.
run_remote_tool("clangformat", fn)
elif fn.endswith("/ace_c_api.cpp"):
# same as PyTorch
if (
fn.endswith("/torch_c_api.cpp")
or fn.endswith("/ace_c_api.cpp")
or fn.endswith("/openPMD.cpp")
):
# Begrudgingly tolerated because PyTorch/Ace/openPMD have no C API.
run_remote_tool("clangformat", fn)
else:
raise Exception(f"C++ is not supported.")