From 06a6a83eabae8717ee4a2bd75d27ae7bd933aa6f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ole=20Sch=C3=BCtt?= Date: Tue, 23 Jun 2026 13:28:58 +0200 Subject: [PATCH] Relocate cmake_cp2k.sh and test matcher classes (#5433) --- tests/matcher_classes.py | 88 +++++++++++++++++++ tests/matchers.py | 86 +----------------- tools/docker/Dockerfile.build_hip_rocm_Mi100 | 2 +- tools/docker/Dockerfile.build_hip_rocm_Mi50 | 2 +- tools/docker/Dockerfile.test_aiida | 2 +- tools/docker/Dockerfile.test_arm64-psmp | 2 +- tools/docker/Dockerfile.test_asan-psmp | 2 +- tools/docker/Dockerfile.test_ase | 2 +- tools/docker/Dockerfile.test_conventions | 2 +- tools/docker/Dockerfile.test_coverage | 2 +- tools/docker/Dockerfile.test_cuda_A100 | 2 +- tools/docker/Dockerfile.test_cuda_P100 | 2 +- tools/docker/Dockerfile.test_cuda_V100 | 2 +- tools/docker/Dockerfile.test_fedora-psmp | 2 +- tools/docker/Dockerfile.test_gcc10 | 2 +- tools/docker/Dockerfile.test_gcc11 | 2 +- tools/docker/Dockerfile.test_gcc12 | 2 +- tools/docker/Dockerfile.test_gcc13 | 2 +- tools/docker/Dockerfile.test_gcc14 | 2 +- tools/docker/Dockerfile.test_gcc15 | 2 +- tools/docker/Dockerfile.test_gcc16 | 2 +- tools/docker/Dockerfile.test_gcc9 | 2 +- tools/docker/Dockerfile.test_generic_psmp | 2 +- tools/docker/Dockerfile.test_gromacs | 2 +- tools/docker/Dockerfile.test_i-pi | 2 +- tools/docker/Dockerfile.test_intel-ifort-psmp | 2 +- tools/docker/Dockerfile.test_intel-ifort-ssmp | 2 +- tools/docker/Dockerfile.test_intel-ifx-psmp | 2 +- tools/docker/Dockerfile.test_intel-ifx-ssmp | 2 +- tools/docker/Dockerfile.test_manual | 2 +- tools/docker/Dockerfile.test_minimal | 2 +- tools/docker/Dockerfile.test_openmpi-psmp | 2 +- tools/docker/Dockerfile.test_pdbg | 2 +- tools/docker/Dockerfile.test_performance | 2 +- .../Dockerfile.test_performance_cuda_A100 | 2 +- .../Dockerfile.test_performance_cuda_P100 | 2 +- .../Dockerfile.test_performance_cuda_V100 | 2 +- tools/docker/Dockerfile.test_phonopy | 2 +- tools/docker/Dockerfile.test_psmp | 2 +- tools/docker/Dockerfile.test_psmp_4ranks | 2 +- tools/docker/Dockerfile.test_rawhide-pdbg | 2 +- tools/docker/Dockerfile.test_sdbg | 2 +- tools/docker/Dockerfile.test_ssmp | 2 +- tools/docker/generate_dockerfiles.py | 2 +- tools/docker/scripts/build_cp2k.sh | 2 +- {cmake => tools/docker/scripts}/cmake_cp2k.sh | 0 46 files changed, 133 insertions(+), 127 deletions(-) create mode 100644 tests/matcher_classes.py rename {cmake => tools/docker/scripts}/cmake_cp2k.sh (100%) diff --git a/tests/matcher_classes.py b/tests/matcher_classes.py new file mode 100644 index 0000000000..086912e865 --- /dev/null +++ b/tests/matcher_classes.py @@ -0,0 +1,88 @@ +import re +import sys +from dataclasses import dataclass +from typing import Any, Optional + +if sys.version_info >= (3, 8): + from typing import Literal, Protocol +else: + from typing_extensions import Literal, Protocol + + +# ====================================================================================== +@dataclass +class MatchResult: + status: Literal["OK", "WRONG RESULT", "N/A"] + error: Optional[str] + value: Optional[float] + + +# ====================================================================================== +class Matcher(Protocol): + def run(self, output: str, **kwargs: Any) -> MatchResult: ... + + +# ====================================================================================== +class GenericMatcher(Matcher): + def __init__( + self, pattern: str, col: int, regex: bool = False, abs_value: bool = False + ): + self.pattern = pattern + self.regex_mode = regex + self.abs_value = abs_value + if not regex: + for c in r"[]()|+*?": + pattern = pattern.replace(c, f"\\{c}") + self.regex = re.compile(pattern) + self.col = col + + def run(self, output: str, **kwargs: Any) -> MatchResult: + tol, ref = kwargs["tol"], kwargs["ref"] + assert isinstance(tol, float) or isinstance(ref, int) + assert isinstance(ref, float) or isinstance(ref, int) + # grep result + for line in reversed(output.split("\n")): + match = self.regex.search(line) + if match: + if self.regex_mode and match.groups(): + value_str = match.group(1) + else: + value_str = line.split()[self.col - 1] + break + else: + error = f"Result not found: '{self.pattern}'.\n" + return MatchResult("WRONG RESULT", error, value=None) + + # parse result + try: + value = float(value_str.replace("D", "E")) + if self.abs_value: + value = abs(value) + except: + error = f"Could not parse result as float: '{value_str}'.\n" + return MatchResult("WRONG RESULT", error, value=None) + + # compare result to reference + diff = value - ref + rel_error = abs(diff / ref if ref != 0.0 else diff) + if rel_error > tol: + error = f"Difference too large: {rel_error:.2e} > {tol}, value: {value}.\n" + return MatchResult("WRONG RESULT", error, value) + + return MatchResult("OK", error=None, value=value) # passed + + +# ====================================================================================== +class TextPresenceMatcher(Matcher): + def __init__(self, text: str): + self.text = text + + def run(self, output: str, **kwargs: Any) -> MatchResult: + if self.text not in output: + return MatchResult( + "WRONG RESULT", f"Text not found: '{self.text}'.\n", value=None + ) + return MatchResult("OK", error=None, value=None) + + +# EOF diff --git a/tests/matchers.py b/tests/matchers.py index 669dd3b686..f91c1f3f69 100644 --- a/tests/matchers.py +++ b/tests/matchers.py @@ -1,21 +1,7 @@ -import re -import sys import traceback -from dataclasses import dataclass -from typing import Any, Dict, Tuple, Optional +from typing import Any, Dict -if sys.version_info >= (3, 8): - from typing import Literal, Protocol -else: - from typing_extensions import Literal, Protocol - - -# ====================================================================================== -@dataclass -class MatchResult: - status: Literal["OK", "WRONG RESULT", "N/A"] - error: Optional[str] - value: Optional[float] +from matcher_classes import Matcher, MatchResult, GenericMatcher, TextPresenceMatcher # ====================================================================================== @@ -28,74 +14,6 @@ def run_matcher(output: str, **spec: Any) -> MatchResult: return MatchResult("N/A", error=traceback.format_exc(), value=None) -# ====================================================================================== -class Matcher(Protocol): - def run(self, output: str, **kwargs: Any) -> MatchResult: ... - - -# ====================================================================================== -class GenericMatcher(Matcher): - def __init__( - self, pattern: str, col: int, regex: bool = False, abs_value: bool = False - ): - self.pattern = pattern - self.regex_mode = regex - self.abs_value = abs_value - if not regex: - for c in r"[]()|+*?": - pattern = pattern.replace(c, f"\\{c}") - self.regex = re.compile(pattern) - self.col = col - - def run(self, output: str, **kwargs: Any) -> MatchResult: - tol, ref = kwargs["tol"], kwargs["ref"] - assert isinstance(tol, float) or isinstance(ref, int) - assert isinstance(ref, float) or isinstance(ref, int) - # grep result - for line in reversed(output.split("\n")): - match = self.regex.search(line) - if match: - if self.regex_mode and match.groups(): - value_str = match.group(1) - else: - value_str = line.split()[self.col - 1] - break - else: - error = f"Result not found: '{self.pattern}'.\n" - return MatchResult("WRONG RESULT", error, value=None) - - # parse result - try: - value = float(value_str.replace("D", "E")) - if self.abs_value: - value = abs(value) - except: - error = f"Could not parse result as float: '{value_str}'.\n" - return MatchResult("WRONG RESULT", error, value=None) - - # compare result to reference - diff = value - ref - rel_error = abs(diff / ref if ref != 0.0 else diff) - if rel_error > tol: - error = f"Difference too large: {rel_error:.2e} > {tol}, value: {value}.\n" - return MatchResult("WRONG RESULT", error, value) - - return MatchResult("OK", error=None, value=value) # passed - - -# ====================================================================================== -class TextPresenceMatcher(Matcher): - def __init__(self, text: str): - self.text = text - - def run(self, output: str, **kwargs: Any) -> MatchResult: - if self.text not in output: - return MatchResult( - "WRONG RESULT", f"Text not found: '{self.text}'.\n", value=None - ) - return MatchResult("OK", error=None, value=None) - - # ====================================================================================== class MatcherRegistry(Dict[str, Matcher]): def __setitem__(self, key: str, value: Matcher) -> None: diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi100 b/tools/docker/Dockerfile.build_hip_rocm_Mi100 index 829063dd47..759ba3d2b7 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi100 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi100 @@ -88,7 +88,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_hip_Mi100 psmp # Run build test. diff --git a/tools/docker/Dockerfile.build_hip_rocm_Mi50 b/tools/docker/Dockerfile.build_hip_rocm_Mi50 index de68e43713..2fcfbc3b3c 100644 --- a/tools/docker/Dockerfile.build_hip_rocm_Mi50 +++ b/tools/docker/Dockerfile.build_hip_rocm_Mi50 @@ -88,7 +88,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_hip_Mi50 psmp # Run build test. diff --git a/tools/docker/Dockerfile.test_aiida b/tools/docker/Dockerfile.test_aiida index ebb1d2782d..7ec4af34ed 100644 --- a/tools/docker/Dockerfile.test_aiida +++ b/tools/docker/Dockerfile.test_aiida @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run test for aiida. diff --git a/tools/docker/Dockerfile.test_arm64-psmp b/tools/docker/Dockerfile.test_arm64-psmp index fad6178b49..dc6ef7203d 100644 --- a/tools/docker/Dockerfile.test_arm64-psmp +++ b/tools/docker/Dockerfile.test_arm64-psmp @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_arm64 psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_asan-psmp b/tools/docker/Dockerfile.test_asan-psmp index 3a6f7d95f5..cc70df501d 100644 --- a/tools/docker/Dockerfile.test_asan-psmp +++ b/tools/docker/Dockerfile.test_asan-psmp @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_asan psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_ase b/tools/docker/Dockerfile.test_ase index cc8075a185..2da80dc213 100644 --- a/tools/docker/Dockerfile.test_ase +++ b/tools/docker/Dockerfile.test_ase @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run test for ase. diff --git a/tools/docker/Dockerfile.test_conventions b/tools/docker/Dockerfile.test_conventions index 4b19f2b4b4..9b2387c2e0 100644 --- a/tools/docker/Dockerfile.test_conventions +++ b/tools/docker/Dockerfile.test_conventions @@ -71,7 +71,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_conventions psmp # Run test for conventions. diff --git a/tools/docker/Dockerfile.test_coverage b/tools/docker/Dockerfile.test_coverage index 80558508ae..db4fea7ec0 100644 --- a/tools/docker/Dockerfile.test_coverage +++ b/tools/docker/Dockerfile.test_coverage @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_coverage psmp # Run coverage test. diff --git a/tools/docker/Dockerfile.test_cuda_A100 b/tools/docker/Dockerfile.test_cuda_A100 index 632270716d..b889325a9a 100644 --- a/tools/docker/Dockerfile.test_cuda_A100 +++ b/tools/docker/Dockerfile.test_cuda_A100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_A100 psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_cuda_P100 b/tools/docker/Dockerfile.test_cuda_P100 index cad4e149c3..1ca64dc3f7 100644 --- a/tools/docker/Dockerfile.test_cuda_P100 +++ b/tools/docker/Dockerfile.test_cuda_P100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_P100 psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_cuda_V100 b/tools/docker/Dockerfile.test_cuda_V100 index ef1a867c1f..9a050d466a 100644 --- a/tools/docker/Dockerfile.test_cuda_V100 +++ b/tools/docker/Dockerfile.test_cuda_V100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_V100 psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_fedora-psmp b/tools/docker/Dockerfile.test_fedora-psmp index e387edbf12..1f15a0b718 100644 --- a/tools/docker/Dockerfile.test_fedora-psmp +++ b/tools/docker/Dockerfile.test_fedora-psmp @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc10 b/tools/docker/Dockerfile.test_gcc10 index d78afe63fd..b66784974d 100644 --- a/tools/docker/Dockerfile.test_gcc10 +++ b/tools/docker/Dockerfile.test_gcc10 @@ -108,7 +108,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc11 b/tools/docker/Dockerfile.test_gcc11 index 4a9eae31a5..65a8ebab00 100644 --- a/tools/docker/Dockerfile.test_gcc11 +++ b/tools/docker/Dockerfile.test_gcc11 @@ -108,7 +108,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc12 b/tools/docker/Dockerfile.test_gcc12 index 639a89e550..6cc7ef2d3d 100644 --- a/tools/docker/Dockerfile.test_gcc12 +++ b/tools/docker/Dockerfile.test_gcc12 @@ -108,7 +108,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc13 b/tools/docker/Dockerfile.test_gcc13 index 59e8a3b8fe..1f47abc0d1 100644 --- a/tools/docker/Dockerfile.test_gcc13 +++ b/tools/docker/Dockerfile.test_gcc13 @@ -108,7 +108,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc14 b/tools/docker/Dockerfile.test_gcc14 index 37ccacce6c..bd34ef4119 100644 --- a/tools/docker/Dockerfile.test_gcc14 +++ b/tools/docker/Dockerfile.test_gcc14 @@ -112,7 +112,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc15 b/tools/docker/Dockerfile.test_gcc15 index a9dbe469e7..b62820ecc6 100644 --- a/tools/docker/Dockerfile.test_gcc15 +++ b/tools/docker/Dockerfile.test_gcc15 @@ -112,7 +112,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc16 b/tools/docker/Dockerfile.test_gcc16 index 60f6483ec2..7dc8ad4f2f 100644 --- a/tools/docker/Dockerfile.test_gcc16 +++ b/tools/docker/Dockerfile.test_gcc16 @@ -112,7 +112,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gcc9 b/tools/docker/Dockerfile.test_gcc9 index b5439b34ac..3ad97318a2 100644 --- a/tools/docker/Dockerfile.test_gcc9 +++ b/tools/docker/Dockerfile.test_gcc9 @@ -108,7 +108,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh ubuntu ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_generic_psmp b/tools/docker/Dockerfile.test_generic_psmp index 463239b306..72bdfbb7b4 100644 --- a/tools/docker/Dockerfile.test_generic_psmp +++ b/tools/docker/Dockerfile.test_generic_psmp @@ -70,7 +70,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_generic psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_gromacs b/tools/docker/Dockerfile.test_gromacs index c5b1fc0f5c..5379c56d38 100644 --- a/tools/docker/Dockerfile.test_gromacs +++ b/tools/docker/Dockerfile.test_gromacs @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run test for gromacs. diff --git a/tools/docker/Dockerfile.test_i-pi b/tools/docker/Dockerfile.test_i-pi index 9faa9e21fd..ba5db30391 100644 --- a/tools/docker/Dockerfile.test_i-pi +++ b/tools/docker/Dockerfile.test_i-pi @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run test for i-pi. diff --git a/tools/docker/Dockerfile.test_intel-ifort-psmp b/tools/docker/Dockerfile.test_intel-ifort-psmp index a7504a83e8..e48a29d5a1 100644 --- a/tools/docker/Dockerfile.test_intel-ifort-psmp +++ b/tools/docker/Dockerfile.test_intel-ifort-psmp @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_intel psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_intel-ifort-ssmp b/tools/docker/Dockerfile.test_intel-ifort-ssmp index 5704ef3781..6a4fd368b5 100644 --- a/tools/docker/Dockerfile.test_intel-ifort-ssmp +++ b/tools/docker/Dockerfile.test_intel-ifort-ssmp @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_intel ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_intel-ifx-psmp b/tools/docker/Dockerfile.test_intel-ifx-psmp index 4cffea1ebc..e82e24cfab 100644 --- a/tools/docker/Dockerfile.test_intel-ifx-psmp +++ b/tools/docker/Dockerfile.test_intel-ifx-psmp @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_intel psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_intel-ifx-ssmp b/tools/docker/Dockerfile.test_intel-ifx-ssmp index 00efea0c3b..55d000bc9a 100644 --- a/tools/docker/Dockerfile.test_intel-ifx-ssmp +++ b/tools/docker/Dockerfile.test_intel-ifx-ssmp @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_intel ssmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_manual b/tools/docker/Dockerfile.test_manual index eef12d6335..16ac1e444a 100644 --- a/tools/docker/Dockerfile.test_manual +++ b/tools/docker/Dockerfile.test_manual @@ -72,7 +72,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain pdbg # Generate manual. diff --git a/tools/docker/Dockerfile.test_minimal b/tools/docker/Dockerfile.test_minimal index 6ec6317d6b..cba355649c 100644 --- a/tools/docker/Dockerfile.test_minimal +++ b/tools/docker/Dockerfile.test_minimal @@ -112,7 +112,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh minimal sdbg # Run regression tests. diff --git a/tools/docker/Dockerfile.test_openmpi-psmp b/tools/docker/Dockerfile.test_openmpi-psmp index a23986333d..707c628ebb 100644 --- a/tools/docker/Dockerfile.test_openmpi-psmp +++ b/tools/docker/Dockerfile.test_openmpi-psmp @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_pdbg b/tools/docker/Dockerfile.test_pdbg index cda5d14e1e..52947535c9 100644 --- a/tools/docker/Dockerfile.test_pdbg +++ b/tools/docker/Dockerfile.test_pdbg @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain pdbg # Run regression tests. diff --git a/tools/docker/Dockerfile.test_performance b/tools/docker/Dockerfile.test_performance index d4ddcb2347..3715ab0eab 100644 --- a/tools/docker/Dockerfile.test_performance +++ b/tools/docker/Dockerfile.test_performance @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain psmp # Run performance test for toolchain. diff --git a/tools/docker/Dockerfile.test_performance_cuda_A100 b/tools/docker/Dockerfile.test_performance_cuda_A100 index 8eee29b10a..28c1554034 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_A100 +++ b/tools/docker/Dockerfile.test_performance_cuda_A100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_A100 psmp # Run performance test for toolchain_cuda_A100. diff --git a/tools/docker/Dockerfile.test_performance_cuda_P100 b/tools/docker/Dockerfile.test_performance_cuda_P100 index d82217db4a..63520f7c3c 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_P100 +++ b/tools/docker/Dockerfile.test_performance_cuda_P100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_P100 psmp # Run performance test for toolchain_cuda_P100. diff --git a/tools/docker/Dockerfile.test_performance_cuda_V100 b/tools/docker/Dockerfile.test_performance_cuda_V100 index 1f9c0f2eab..90c7b5f41e 100644 --- a/tools/docker/Dockerfile.test_performance_cuda_V100 +++ b/tools/docker/Dockerfile.test_performance_cuda_V100 @@ -83,7 +83,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain_cuda_V100 psmp # Run performance test for toolchain_cuda_V100. diff --git a/tools/docker/Dockerfile.test_phonopy b/tools/docker/Dockerfile.test_phonopy index d03a32fc68..6df35b13ff 100644 --- a/tools/docker/Dockerfile.test_phonopy +++ b/tools/docker/Dockerfile.test_phonopy @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run test for phonopy. diff --git a/tools/docker/Dockerfile.test_psmp b/tools/docker/Dockerfile.test_psmp index 7929e55638..c7b4247352 100644 --- a/tools/docker/Dockerfile.test_psmp +++ b/tools/docker/Dockerfile.test_psmp @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_psmp_4ranks b/tools/docker/Dockerfile.test_psmp_4ranks index 40e23f29ee..f48fc38e97 100644 --- a/tools/docker/Dockerfile.test_psmp_4ranks +++ b/tools/docker/Dockerfile.test_psmp_4ranks @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain psmp # Run regression tests. diff --git a/tools/docker/Dockerfile.test_rawhide-pdbg b/tools/docker/Dockerfile.test_rawhide-pdbg index f21c9b953b..6f4f42d715 100644 --- a/tools/docker/Dockerfile.test_rawhide-pdbg +++ b/tools/docker/Dockerfile.test_rawhide-pdbg @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain pdbg # Run regression tests. diff --git a/tools/docker/Dockerfile.test_sdbg b/tools/docker/Dockerfile.test_sdbg index eefb8f6317..f0de347e30 100644 --- a/tools/docker/Dockerfile.test_sdbg +++ b/tools/docker/Dockerfile.test_sdbg @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain sdbg # Run regression tests. diff --git a/tools/docker/Dockerfile.test_ssmp b/tools/docker/Dockerfile.test_ssmp index 925dfebea4..3c9542ae80 100644 --- a/tools/docker/Dockerfile.test_ssmp +++ b/tools/docker/Dockerfile.test_ssmp @@ -69,7 +69,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh toolchain ssmp # Run regression tests. diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index ff65777049..0268d37b1f 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -449,7 +449,7 @@ COPY ./cmake ./cmake COPY ./CMakeLists.txt . # Compile CP2K. -COPY ./tools/docker/scripts/build_cp2k.sh . +COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ RUN ./build_cp2k.sh {profile} {version} """ return output diff --git a/tools/docker/scripts/build_cp2k.sh b/tools/docker/scripts/build_cp2k.sh index fe4529a578..22b65d8fab 100755 --- a/tools/docker/scripts/build_cp2k.sh +++ b/tools/docker/scripts/build_cp2k.sh @@ -17,7 +17,7 @@ fi echo "==================== Building CP2K ====================" # shellcheck disable=SC1091 -source ./cmake/cmake_cp2k.sh "${PROFILE}" "${VERSION}" +source ./cmake_cp2k.sh "${PROFILE}" "${VERSION}" # Compile CP2K echo -en '\nCompiling CP2K ... ' diff --git a/cmake/cmake_cp2k.sh b/tools/docker/scripts/cmake_cp2k.sh similarity index 100% rename from cmake/cmake_cp2k.sh rename to tools/docker/scripts/cmake_cp2k.sh