mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-26 21:25:19 -04:00
0e80b46be4
- Experimented with specialized vs DBM's universal kernel. - Performance is equal likey due to data mix/sort (TODO). - DBCSR/unrelated: Likely introduce DBM-kernel (cleaner). - Rely on OPENCL_LIBSMM_PFORMAT. Mempool: - Revised default to skip mempool for host-allocs if offload is not compiled-in or if offload-allocs on host are disabled. - Renamed and split DBM_ALLOCATION_FACTOR. - Separate DBM_OVERCOMMIT_DEVICE/HOST. - More rigid control of mempool config - Conditionally define mempool lists. Other: - Passing batch/task data in const-correct fashion. - Revised verbose output.
305 lines
10 KiB
Python
Executable file
305 lines
10 KiB
Python
Executable file
#!/usr/bin/env python3
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# author: Ole Schuett & Tiziano Müller
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import argparse
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import os
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import pathlib
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import re
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import sys
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from datetime import datetime, timezone
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from functools import lru_cache
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import itertools
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from typing import Tuple, List, TypeVar, Iterable
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T = TypeVar("T")
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# We assume this script is in tools/precommit/
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CP2K_DIR = pathlib.Path(__file__).resolve().parents[2]
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FLAG_EXCEPTIONS = (
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r"\$\{.+\}\$",
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r"__.+__",
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r"_M_.+",
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r"__ARM_ARCH",
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r"__ARM_FEATURE_.+",
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r"CUDA_VERSION",
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r"DBM_LIBXSMM_PREFETCH",
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r"DBM_VALIDATE_AGAINST_.+",
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r"DBM_ALLOC_.+",
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r"DBM_MEMPOOL_.+",
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r"OPENMP_TRACE_SYMBOL",
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r"OPENCL_.+",
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r"ACC_OPENCL_.+",
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r"FD_DEBUG",
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r"GRID_DO_COLLOCATE",
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r"INTEL_MKL_VERSION",
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r"LIBINT2_MAX_AM_eri",
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r"LIBGRPP",
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r"M_",
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r"LIBINT_CONTRACTED_INTS",
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r"XC_MAJOR_VERSION",
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r"XC_MINOR_VERSION",
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r"NDEBUG",
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r"M_PI",
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r"OMP_DEFAULT_NONE_WITH_OOP",
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r"FTN_NO_DEFAULT_INIT",
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r"_OPENMP",
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r"__COMPILE_ARCH",
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r"__COMPILE_DATE",
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r"__COMPILE_HOST",
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r"__COMPILE_REVISION",
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r"__CRAY_PM_FAKE_ENERGY",
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r"__DATA_DIR",
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r"__FFTW3_UNALIGNED",
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r"__FORCE_USE_FAST_MATH",
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r"__INTEL_LLVM_COMPILER",
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r"__INTEL_COMPILER",
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r"OFFLOAD_CHECK",
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r"__OFFLOAD_CUDA",
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r"__OFFLOAD_HIP",
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r"__PILAENV_BLOCKSIZE",
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r"__PW_CUDA_NO_HOSTALLOC",
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r"__T_C_G0",
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r"__YUKAWA",
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r"__cplusplus",
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r"HIP_VERSION",
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r"LIBXSMM_GEMM_PREFETCH_NONE",
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r"LIBXSMM_.*VERSION_MAJOR",
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r"LIBXSMM_.*VERSION_MINOR",
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r"LIBXSMM_.*VERSION_UPDATE",
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r"LIBXSMM_.*VERSION_PATCH",
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r"LIBXSMM_VERSION_NUMBER",
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r"LIBXSMM_VERSION2",
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r"LIBXSMM_VERSION3",
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r"LIBXSMM_VERSION4",
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r"LIBGRPP_.+",
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r"TEST_LIBGRPP_.+",
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r"__LIBXSMM2",
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r"CPVERSION",
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r"_WIN32",
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)
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FLAG_EXCEPTIONS_RE = re.compile(r"|".join(FLAG_EXCEPTIONS))
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PORTABLE_FILENAME_RE = re.compile(r"^[a-zA-Z0-9._/#~=+-]*$")
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OP_RE = re.compile(r"[\\|()!&><=*/+-]")
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NUM_RE = re.compile(r"[0-9]+[ulUL]*")
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CP2K_FLAGS_RE = re.compile(
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r"FUNCTION cp2k_flags\(\)(.*)END FUNCTION cp2k_flags", re.DOTALL
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)
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STR_END_NOSPACE_RE = re.compile(r'[^ ]"\s*//\s*&')
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STR_BEGIN_NOSPACE_RE = re.compile(r'^\s*"[^ ]')
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STR_END_SPACE_RE = re.compile(r' "\s*//\s*&')
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STR_BEGIN_SPACE_RE = re.compile(r'^\s*" ')
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BANNER_F = """\
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!--------------------------------------------------------------------------------------------------!
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! CP2K: A general program to perform molecular dynamics simulations !
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! Copyright 2000-{:d} CP2K developers group <https://cp2k.org> !
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! !
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! SPDX-License-Identifier: {:s} !
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!--------------------------------------------------------------------------------------------------!
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"""
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BANNER_SHELL = """\
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#!-------------------------------------------------------------------------------------------------!
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#! CP2K: A general program to perform molecular dynamics simulations !
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#! Copyright 2000-{:d} CP2K developers group <https://cp2k.org> !
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#! !
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#! SPDX-License-Identifier: {:s} !
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#!-------------------------------------------------------------------------------------------------!
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"""
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BANNER_C = """\
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/*----------------------------------------------------------------------------*/
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/* CP2K: A general program to perform molecular dynamics simulations */
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/* Copyright 2000-{:d} CP2K developers group <https://cp2k.org> */
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/* */
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/* SPDX-License-Identifier: {:s} */
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/*----------------------------------------------------------------------------*/
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"""
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C_EXTENSIONS = (".c", ".cu", ".cpp", ".cc", ".h", ".hpp")
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BSD_PATHS = ("src/offload/", "src/grid/", "src/dbm/", "src/base/openmp_trace.c")
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MIT_PATHS = ("src/grpp/",)
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@lru_cache(maxsize=None)
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def get_install_txt() -> str:
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return CP2K_DIR.joinpath("INSTALL.md").read_text(encoding="utf8")
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@lru_cache(maxsize=None)
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def get_flags_src() -> str:
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cp2k_info = CP2K_DIR.joinpath("src/cp2k_info.F").read_text(encoding="utf8")
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match = CP2K_FLAGS_RE.search(cp2k_info)
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assert match
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return match.group(1)
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@lru_cache(maxsize=None)
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def get_bibliography_dois() -> List[str]:
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bib = CP2K_DIR.joinpath("src/common/bibliography.F").read_text(encoding="utf8")
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matches = re.findall(r'doi="([^"]+)"', bib, flags=re.IGNORECASE)
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assert len(matches) > 260 and "10.1016/j.cpc.2004.12.014" in matches
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return matches
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def check_file(path: pathlib.Path) -> List[str]:
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"""
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Check the given source file for convention violations, like:
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- correct copyright headers
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- undocumented preprocessor flags
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- stray unicode characters
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"""
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warnings: List[str] = []
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fn_ext = path.suffix
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abspath = path.resolve()
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basefn = path.name
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is_executable = os.access(abspath, os.X_OK)
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if not PORTABLE_FILENAME_RE.match(str(path)):
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warnings += [f"Filename '{path}' not portable"]
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if not abspath.exists():
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return warnings # skip broken symlinks
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raw_content = abspath.read_bytes()
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if b"\0" in raw_content:
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return warnings # skip binary files
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content = raw_content.decode("utf8")
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if "\r\n" in content:
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warnings += [f"{path}: contains DOS linebreaks"]
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if (
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fn_ext not in (".pot", ".patch")
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and basefn != "Makefile"
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and basefn != "generate_arch_files.sh"
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and "\t" in content
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):
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warnings += [f"{path}: contains tab character"]
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if fn_ext == ".cu" and "#if defined(_OMP_H)\n#error" not in content:
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warnings += [f"{path}: misses check against OpenMP usage"]
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# Check spaces in Fortran multi-line strings.
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if fn_ext == ".F":
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for i, (a, b) in enumerate(pairwise(content.split("\n"))):
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if STR_END_NOSPACE_RE.search(a) and STR_BEGIN_NOSPACE_RE.search(b):
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warnings += [f"{path}:{i+1} Missing space in multi-line string"]
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if STR_END_SPACE_RE.search(a) and STR_BEGIN_SPACE_RE.search(b):
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warnings += [f"{path}:{i+1} Double space in multi-line string"]
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# check banner
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year = datetime.now(timezone.utc).year
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bsd_licensed = any(str(path).startswith(p) for p in BSD_PATHS)
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mit_licensed = any(str(path).startswith(p) for p in MIT_PATHS)
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if bsd_licensed:
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spdx = "BSD-3-Clause "
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elif mit_licensed:
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spdx = "MIT "
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else:
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spdx = "GPL-2.0-or-later"
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if fn_ext == ".F" and not content.startswith(BANNER_F.format(year, spdx)):
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warnings += [f"{path}: Copyright banner malformed"]
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if fn_ext == ".fypp" and not content.startswith(BANNER_SHELL.format(year, spdx)):
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warnings += [f"{path}: Copyright banner malformed"]
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if fn_ext == ".cmake" or path.name == "CMakeLists.txt":
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if not content.startswith(BANNER_SHELL.format(year, spdx)):
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warnings += [f"{path}: Copyright banner malformed"]
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if fn_ext in C_EXTENSIONS and not content.startswith(BANNER_C.format(year, spdx)):
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warnings += [f"{path}: Copyright banner malformed"]
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if path.name == "LICENSE" and bsd_licensed and f"2000-{year}" not in content:
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warnings += [f"{path}: Copyright banner malformed"]
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if path.name == "cp2k_info.F" and f'cp2k_year = "{year}"' not in content:
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warnings += [f"{path}: Wrong year."]
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# check shebang
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PY_SHEBANG = "#!/usr/bin/env python3"
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if fn_ext == ".py" and is_executable and not content.startswith(f"{PY_SHEBANG}\n"):
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warnings += [f"{path}: Wrong shebang, please use '{PY_SHEBANG}'"]
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# find all flags
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flags = set()
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line_continuation = False
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for line in content.splitlines():
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line = line.lstrip()
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if not line_continuation:
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if not line or line[0] != "#":
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continue
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if line.split()[0] not in ("#if", "#ifdef", "#ifndef", "#elif"):
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continue
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line = line.split("/*", 1)[0] # C comment
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line = line.split("//", 1)[0] # C++ comment
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line_continuation = line.rstrip().endswith("\\")
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line = OP_RE.sub(" ", line)
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line = line.replace("defined", " ")
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for word in line.split()[1:]:
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if NUM_RE.match(word):
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continue # skip numbers
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if fn_ext in (".h", ".hpp") and word == basefn.upper().replace(".", "_"):
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continue # ignore aptly named inclusion guards
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flags.add(word)
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flags = {flag for flag in flags if not FLAG_EXCEPTIONS_RE.match(flag)}
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for flag in sorted(flags):
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if fn_ext == ".cl": # usually compiled at RT (no direct user-control)
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continue
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if flag == "_OMP_H" and fn_ext == ".cu":
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continue
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if flag not in get_install_txt():
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warnings += [f"{path}: Flag '{flag}' not mentioned in INSTALL.md"]
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if flag not in get_flags_src():
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warnings += [f"{path}: Flag '{flag}' not mentioned in cp2k_flags()"]
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# Check for DOIs that could be a bibliography reference.
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if re.match(r"docs/[^/]+/.*\.md", str(path)) and "docs/CP2K_INPUT" not in str(path):
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for line in content.splitlines():
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for doi in get_bibliography_dois():
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if doi.lower() in line:
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warnings += [f"{path}: Please replace doi:{doi} with biblio ref."]
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return warnings
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# ======================================================================================
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def pairwise(iterable: Iterable[T]) -> Iterable[Tuple[T, T]]:
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"""itertools.pairwise is not available before Python 3.10."""
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# pairwise('ABCDEFG') --> AB BC CD DE EF FG
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a, b = itertools.tee(iterable)
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next(b, None)
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return zip(a, b)
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# ======================================================================================
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if __name__ == "__main__":
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parser = argparse.ArgumentParser(
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description="Check the given FILENAME for conventions"
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)
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parser.add_argument("files", metavar="FILENAME", type=pathlib.Path, nargs="+")
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args = parser.parse_args()
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all_warnings = []
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for fpath in args.files:
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all_warnings += check_file(fpath)
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for warning in all_warnings:
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print(warning)
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if all_warnings:
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sys.exit(1)
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