Relocate cmake_cp2k.sh and test matcher classes (#5433)

2026-07-21 06:25:15 -04:00 · 2026-06-23 13:28:58 +02:00 · 2026-06-23 13:28:58 +02:00 · 06a6a83eab
commit 06a6a83eab
parent 3c69fd194f
46 changed files with 133 additions and 127 deletions
--- a/tests/matcher_classes.py
+++ 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
--- 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:
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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.
--- 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
--- 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 ... '
--- a/tools/docker/scripts/cmake_cp2k.sh
+++ b/tools/docker/scripts/cmake_cp2k.sh