Add cmake build system

Dockerfile

@@ -30,10 +30,11 @@ RUN apt-get install -y --no-install-recommends \
               coreutils \
               curl \
               environment-modules \
-	            file \
+              file \
               gfortran \
               git \
               openssh-server \
+              pkg-config \
               python \
               unzip \
               vim \
@@ -106,6 +107,27 @@ RUN . $SPACK_ROOT/share/spack/setup-env.sh && \
       # deactivate the environment.
       spack env deactivate
 
+# CMake build system
+RUN . $SPACK_ROOT/share/spack/setup-env.sh && \
+      # create a new environment for the CMake version and activate it:
+      spack env create octopus-cmake && \
+      spack env activate octopus-cmake && \
+      # display specs of upcoming spack installation:
+      spack spec octopus@develop +mpi build_system=cmake && \
+      # run the spack installation (adding it to the environment):
+      spack add octopus@develop +mpi build_system=cmake && \
+      spack install && \
+      # run spack smoke tests for octopus. We get an error if any of the fails:
+      spack test run --alias test_cmake octopus && \
+      # display output from smoke tests (just for information):
+      spack test results -l test_cmake && \
+      # show which octopus version we use (for convenience):
+      spack load octopus && octopus --version && \
+      # deactivate the environment.
+      spack env deactivate
+
+
+
 # Provide bash in case the image is meant to be used interactively
 CMD /bin/bash -l
 

spack/package.py

@@ -11,7 +11,7 @@
 from spack.package import *
 
 
-class Octopus(AutotoolsPackage, CudaPackage):
+class Octopus(AutotoolsPackage, CudaPackage, CMakePackage):
     """A real-space finite-difference (time-dependent) density-functional
     theory code."""
 
@@ -43,7 +43,11 @@ class Octopus(AutotoolsPackage, CudaPackage):
     version("5.0.1", sha256="3423049729e03f25512b1b315d9d62691cd0a6bd2722c7373a61d51bfbee14e0")
 
     version("develop", branch="main")
-
+    build_system(
+        conditional("cmake", when="@14:"),
+        conditional("autotools", when="@:14"),
+        default="autotools",
+    )
     variant("mpi", default=True, description="Build with MPI support")
     variant("scalapack", default=False, when="+mpi", description="Compile with Scalapack")
     variant("berkeleygw", default=False, description="Compile with BerkeleyGW")
@@ -81,11 +85,16 @@ class Octopus(AutotoolsPackage, CudaPackage):
     )
     variant("debug", default=False, description="Compile with debug flags")
 
-    depends_on("autoconf", type="build", when="@develop")
-    depends_on("automake", type="build", when="@develop")
-    depends_on("libtool", type="build", when="@develop")
-    depends_on("m4", type="build", when="@develop")
-    depends_on("mpi", when="+mpi")
+    with when("build_system=autotools"):
+        depends_on("autoconf", type="build", when="@develop")
+        depends_on("automake", type="build", when="@develop")
+        depends_on("libtool", type="build", when="@develop")
+        depends_on("m4", type="build", when="@develop")
+        depends_on("mpi", when="+mpi")
+    with when("build_system=cmake"):
+        depends_on("[email protected]:", type="build")
+        depends_on("ninja", type="build")
+        generator("ninja")
 
     depends_on("blas")
     depends_on("[email protected]:")
@@ -129,6 +138,7 @@ class Octopus(AutotoolsPackage, CudaPackage):
     depends_on("py-numpy", when="+python")
     depends_on("py-mpi4py", when="+python")
     depends_on("metis@5:+int64", when="+metis")
+    depends_on("metis@5:+int64", when="build_system=cmake")
     depends_on("parmetis+int64", when="+parmetis")
     depends_on("scalapack", when="+scalapack")
     depends_on("sparskit", when="+sparskit")
@@ -314,6 +324,16 @@ def configure_args(self):
 
         return args
 
+    def cmake_args(self):
+        # CMake was introduced in octopus 14 onwards
+
+        args = [
+            self.define("OCTOPUS_OpenMP", True),
+            self.define_from_variant("OCTOPUS_MPI", "mpi"),
+        ]
+
+        return args
+
     @run_after("install")
     @on_package_attributes(run_tests=True)
     def smoke_tests_after_install(self):