abacus: modernize to CMake build and add v3.9.0.19, v3.10.1

repos/spack_repo/builtin/packages/abacus/package.py

@@ -2,77 +2,111 @@
 #
 # SPDX-License-Identifier: (Apache-2.0 OR MIT)
 
-
 import re
 
+from spack_repo.builtin.build_systems import makefile
+from spack_repo.builtin.build_systems.cmake import CMakePackage
 from spack_repo.builtin.build_systems.makefile import MakefilePackage
 
 from spack.package import *
 
 
-class Abacus(MakefilePackage):
+class Abacus(CMakePackage, MakefilePackage):
     """ABACUS (Atomic-orbital Based Ab-initio Computation at UStc)
     is an open-source computer code package aiming
     for large-scale electronic-structure simulations
     from first principles"""
 
     homepage = "http://abacus.ustc.edu.cn/"
-    url = "https://github.com/abacusmodeling/abacus-develop/archive/refs/tags/v2.2.1.tar.gz"
+    url = "https://github.com/abacusmodeling/abacus-develop/archive/refs/tags/v3.9.0.19.tar.gz"
     git = "https://github.com/abacusmodeling/abacus-develop.git"
 
     maintainers("bitllion")
 
     license("LGPL-3.0-or-later")
 
     version("develop", branch="develop")
-    version("2.2.3", sha256="88dbf6a3bdd907df3e097637ec8e51fde13e2f5e0b44f3667443195481320edf")
-    version("2.2.2", sha256="4a7cf2ec6e43dd5c53d5f877a941367074f4714d93c1977a719782957916169e")
-    version("2.2.1", sha256="14feca1d8d1ce025d3f263b85ebfbebc1a1efff704b6490e95b07603c55c1d63")
-    version("2.2.0", sha256="09d4a2508d903121d29813a85791eeb3a905acbe1c5664b8a88903f8eda64b8f")
+    version("3.10.1", sha256="06873eba8a4e0bc085177a6580455b28e4b62ea8a18f8afe71a02105756d91a0")
+    version("3.9.0.19", sha256="c985af3d8ac6edb5767b7a094ac2fd2e0ea70b46cf353cd5a4b60096b289939d")
+    version(
+        "2.2.3",
+        sha256="88dbf6a3bdd907df3e097637ec8e51fde13e2f5e0b44f3667443195481320edf",
+        deprecated=True,
+    )
+    version(
+        "2.2.2",
+        sha256="4a7cf2ec6e43dd5c53d5f877a941367074f4714d93c1977a719782957916169e",
+        deprecated=True,
+    )
+    version(
+        "2.2.1",
+        sha256="14feca1d8d1ce025d3f263b85ebfbebc1a1efff704b6490e95b07603c55c1d63",
+        deprecated=True,
+    )
+    version(
+        "2.2.0",
+        sha256="09d4a2508d903121d29813a85791eeb3a905acbe1c5664b8a88903f8eda64b8f",
+        deprecated=True,
+    )
 
     variant("openmp", default=True, description="Enable OpenMP support")
-
-    depends_on("c", type="build")  # generated
-    depends_on("cxx", type="build")  # generated
-
-    depends_on("elpa+openmp", when="+openmp")
-    depends_on("elpa~openmp", when="~openmp")
+    variant("lcao", default=True, description="Enable LCAO algorithm")
+    variant("elpa", default=True, description="Enable ELPA support")
+    variant("libxc", default=True, description="Enable LibXC support")
+
+    depends_on("c", type="build")
+    depends_on("cxx", type="build")
+    depends_on("fortran", type="build")
+    depends_on("mpi")
     depends_on("cereal")
-    depends_on("libxc")
-    depends_on("fftw")
-    # MPI is a necessary dependency
-    depends_on("mpi", type=("build", "link", "run"))
-    depends_on("mkl")
-
-    build_directory = "source"
-
-    def edit(self, spec, prefix):
+    depends_on("fftw+openmp", when="+openmp")
+    depends_on("fftw~openmp", when="~openmp")
+    depends_on("elpa", when="+elpa")
+    depends_on("libxc", when="+libxc")
+    depends_on("openblas", when="build_system=cmake")
+    depends_on("mkl", when="build_system=makefile")
+    depends_on("cmake", type="build", when="build_system=cmake")
+
+    build_system(conditional("cmake", when="@3.0.0:"), "makefile", default="cmake")
+
+    def cmake_args(self):
+        args = [
+            self.define("ENABLE_MPI", True),
+            self.define("GIT_SUBMODULE", False),
+            self.define_from_variant("USE_OPENMP", "openmp"),
+            self.define_from_variant("ENABLE_LCAO", "lcao"),
+            self.define_from_variant("USE_ELPA", "elpa"),
+            self.define_from_variant("ENABLE_LIBXC", "libxc"),
+        ]
+        return args
+
+
+class MakefileBuilder(makefile.MakefileBuilder):
+    @property
+    def build_directory(self):
+        return join_path(self.stage.source_path, "source")
+
+    def edit(self, pkg, spec, prefix):
         if spec.satisfies("+openmp"):
             inc_var = "_openmp-"
-            system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl, -rpath=${ELPA_LIB_DIR}"
+            system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa_openmp -Wl,-rpath=${ELPA_LIB_DIR}"
         else:
             inc_var = "-"
             system_var = "ELPA_LIB = -L${ELPA_LIB_DIR} -lelpa -Wl,-rpath=${ELPA_LIB_DIR}"
 
-        tempInc = """
+        tempInc = f"""
 FORTRAN = ifort
 CPLUSPLUS = icpc
 CPLUSPLUS_MPI = mpiicpc
 LAPACK_DIR = $(MKLROOT)
-FFTW_DIR = %s
-ELPA_DIR = %s
-ELPA_INCLUDE = -I${ELPA_DIR}/include/elpa%s%s
-CEREAL_DIR = %s
+FFTW_DIR = {spec["fftw"].prefix}
+ELPA_DIR = {spec["elpa"].prefix}
+ELPA_INCLUDE = -I${{ELPA_DIR}}/include/elpa{inc_var}{spec["elpa"].version}
+CEREAL_DIR = {spec["cereal"].prefix}
 OBJ_DIR = obj
 OBJ_DIR_serial = obj
 NP      = 14
-""" % (
-            spec["fftw"].prefix,
-            spec["elpa"].prefix,
-            inc_var,
-            spec["elpa"].version,
-            spec["cereal"].prefix,
-        )
+"""
 
         with open(join_path(self.build_directory, "Makefile.vars"), "w") as f:
             f.write(tempInc)
@@ -98,5 +132,5 @@ def edit(self, spec, prefix):
         with open(join_path(self.build_directory, "Makefile.system"), "a") as f:
             f.write(system_var)
 
-    def install(self, spec, prefix):
+    def install(self, pkg, spec, prefix):
         install_tree("bin", prefix.bin)