siesta: add v4.1.5, v5.0.0 and v5.0.1, add variants and build v5 using cmake (#45518)

Co-authored-by: Bernhard Kaindl <bernhardkaindl7@gmail.com>

var/spack/repos/builtin/packages/siesta/package.py

@@ -5,16 +5,40 @@
 
 
 import os
+import shutil
 
+from spack.build_systems import cmake
 from spack.package import *
 
 
-class Siesta(MakefilePackage):
+class Siesta(MakefilePackage, CMakePackage):
     """SIESTA performs electronic structure calculations and ab initio molecular
     dynamics simulations of molecules and solids.
     """
 
+    build_system(
+        conditional("cmake", when="@5:"), conditional("makefile", when="@:4"), default="cmake"
+    )
+
     homepage = "https://departments.icmab.es/leem/siesta/"
+    git = "https://gitlab.com/siesta-project/siesta"
+
+    version(
+        "5.0.1",
+        url="https://gitlab.com/siesta-project/siesta/-/archive/5.0.1/siesta-5.0.1.tar.gz",
+        sha256="800a22a831c1d36c6f5fe4aa9c49ee510cbd49a0b2f87b3c8bf3edb6ebd0193a",
+    )
+
+    version(
+        "5.0.0",
+        url="https://gitlab.com/siesta-project/siesta/-/archive/rel-5.0/siesta-rel-5.0.tar.gz",
+        sha256="0b40c341dfd47e99e7e191189600bbcaadb0f9af03977fefed6a69836bd523e4",
+    )
+    version(
+        "4.1.5",
+        url="https://gitlab.com/siesta-project/siesta/-/archive/v4.1.5/siesta-v4.1.5.tar.gz",
+        sha256="adc88619bf7e17fca2c67ecdcdae1f07ec4b3caf3541c0edf12964c8c330edc9",
+    )
 
     license("GPL-3.0-or-later")
 
@@ -30,17 +54,43 @@ class Siesta(MakefilePackage):
         url="http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz",
     )
 
-    depends_on("c", type="build")  # generated
-    depends_on("fortran", type="build")  # generated
-
     patch("configure.patch", when="@:4.0")
 
-    depends_on("mpi")
+    variant("mpi", default=True, description="Builds with mpi support")
+    variant("openmp", default=True, description="Enables OpenMP support")
+    variant("netcdf", default=False, description="Compile with Netcdf")
+    variant("metis", default=False, description="Activate Metis as a possible ordering library")
+    variant("elpa", default=False, description="Use ELPA")
+    variant("mumps", default=False, description="Compile with support for MUMPS solvers")
+    variant("pexsi", default=False, description="Compile with PEXSI")
+    variant(
+        "cray",
+        default=False,
+        description="Enable specific cray settings for using cray-hdf5"
+        " and cray-netcdf modulefiles",
+    )
+    variant("debug", default=False, description="Build in debug  mode")
+    variant(
+        "build_type",
+        default="Release",
+        description="The build type to build",
+        values=("Debug", "Release", "RelWithDebInfo", "MinSizeRel", "check"),
+    )
+
+    depends_on("mpi", when="+mpi")
     depends_on("blas")
     depends_on("lapack")
-    depends_on("scalapack")
+    depends_on("scalapack", when="+mpi")
     depends_on("netcdf-c")
     depends_on("netcdf-fortran")
+    depends_on("cray-libsci+openmp", when="^[virtuals=cray-libsci] cray-libsci")
+    depends_on("metis@5:", when="+metis")
+    depends_on("elpa", when="+elpa")
+    depends_on("mumps", when="+mumps")
+    depends_on("pexsi", when="+pexsi")
+
+    with when("build_system=cmake"):
+        depends_on("cmake@3.20:", type="build")
 
     def flag_handler(self, name, flags):
         if "%gcc@10:" in self.spec and name == "fflags":
@@ -49,6 +99,10 @@ def flag_handler(self, name, flags):
 
     def edit(self, spec, prefix):
         sh = which("sh")
+        if "+cray" in spec:
+            netcdff_prefix = os.environ.get("NETCDF_DIR", "")
+            hdf5_prefix = os.environ.get("HDF5_DIR", "")
+        if spec.satisfies("@:4.0.2 +mpi"):
             configure_args = [
                 "--enable-mpi",
                 "--with-blas=%s" % spec["blas"].libs,
@@ -58,12 +112,23 @@ def edit(self, spec, prefix):
                 # test fails
                 "--with-blacs=%s" % (spec["scalapack"].libs + spec["blas"].libs),
                 "--with-scalapack=%s" % spec["scalapack"].libs,
-            "--with-netcdf=%s" % (spec["netcdf-fortran"].libs + spec["netcdf-c"].libs),
                 # need to specify MPIFC explicitly below, otherwise
                 # Intel's mpiifort is not found
                 "MPIFC=%s" % spec["mpi"].mpifc,
             ]
+            if "+cray" in spec:
+                configure_args += ["--with-netcdf={0}/lib/libnetcdff.so".format(netcdff_prefix)]
+            else:
+                configure_args += [
+                    "--with-netcdf=%s" % (spec["netcdf-fortran"].libs + spec["netcdf-c"].libs)
+                ]
+
             if self.spec.satisfies("%gcc"):
+                if "+cray" in spec:
+                    configure_args.append(
+                        "FCFLAGS=-ffree-line-length-0 -I{0}/include".format(netcdff_prefix)
+                    )
+                else:
                     configure_args.append("FCFLAGS=-ffree-line-length-0")
             for d in ["Obj", "Obj_trans"]:
                 with working_dir(d, create=True):
@@ -75,9 +140,97 @@ def edit(self, spec, prefix):
                             f.write("$(INCFLAGS) $(FPPFLAGS) $<")
                     sh("../Src/obj_setup.sh")
 
+        elif self.spec.satisfies("@:4.1.5"):
+            with working_dir("Obj", create=True):
+                sh("../Src/obj_setup.sh")
+                if spec.satisfies("@:4.1.5%gcc"):
+                    shutil.copy("./gfortran.make", "./arch.make")
+                    libs_arg = []
+                    fppflags_arg = []
+                    arch_make = FileFilter("./arch.make")
+                    arch_make.filter(
+                        "FFLAGS = .*",
+                        "FFLAGS = {0}".format(
+                            "-O2 -fPIC -ftree-vectorize -fallow-argument-mismatch"
+                        ),
+                    )
+
+                    if "+debug" in spec:
+                        arch_make.filter("FFLAGS_DEBUG=.*", "FFLAGS_DEBUG= -g -O1")
+
+                    if "^cray-libsci" in spec:
+                        libs_arg.append("-L{0}/lib -lsci_gnu".format(spec["cray-libsci"].prefix))
+
+                    with open("arch.make", "a") as f:
+                        if "+mpi" in spec:
+                            arch_make.filter("CC = .*", "CC = {0}".format(spec["mpi"].mpicc))
+                            arch_make.filter("FC = .*", "FC = {0}".format(spec["mpi"].mpifc))
+                            if "^cray-libsci" in spec:
+                                libs_arg.append("-lsci_gnu_mpi")
+                            f.write("MPI_INTERFACE = libmpi_f90.a\n")
+                            f.write("MPI_INCLUDE = .\n")
+                            f.write("LIBS += " + spec["scalapack"].libs.ld_flags + "\n")
+                            fppflags_arg.append("-DMPI ")
+
+                        if "+openmp" in spec:
+                            f.write("FFLAGS += -fopenmp\n")
+                            f.write("LIBS += -fopenmp\n")
+
+                        if "+netcdf" in spec:
+                            if "+cray" in spec:
+                                libs_arg.append(
+                                    "-L{0}/lib -lnetcdff -lnetcdf".format(netcdff_prefix)
+                                )
+                                libs_arg.append(
+                                    "-L{0}/lib -lhdf5_fortran -lhdf5".format(hdf5_prefix)
+                                )
+                            else:
+                                libs_arg.append(
+                                    "-L{0}/lib -lnetcdff -lnetcdf".format(
+                                        spec["netcdf-fortran"].prefix
+                                    )
+                                )
+                                libs_arg.append(
+                                    "-L{0}/lib -lhdf5_fortran -lhdf5".format(spec["hdf5"].prefix)
+                                )
+
+                        if "+metis" in spec:
+                            libs_arg.append("-L{0} -lmetis".format(self.spec["metis"].prefix.lib))
+                            fppflags_arg.append("-DSIESTA__METIS ")
+
+                        if "elpa" in spec:
+                            elpa = spec["elpa"]
+                            elpa_suffix = "_openmp" if "+openmp" in elpa else ""
+                            elpa_incdir = elpa.headers.directories[0]
+                            libs_arg.append(
+                                "-L{0} -lelpa{1}".format(self.spec["elpa"].prefix.lib, elpa_suffix)
+                            )
+                            fppflags_arg.append(
+                                "-DSIESTA__ELPA  -I{0}".format(join_path(elpa_incdir, "modules"))
+                            )
+
+                        if "mumps" in spec:
+                            libs_arg.append(
+                                "-L{0} -lmumps_common -lzmumps".format(
+                                    self.spec["mumps"].prefix.lib
+                                )
+                            )
+                            fppflags_arg.append("-DSIESTA__MUMPS ")
+
+                        if "+pexsi" in spec:
+                            libs_arg.append(
+                                "-L{0} -lpexsi_linux".format(self.spec["pexsi"].prefix.lib)
+                            )
+                            fppflags_arg.append("-DSIESTA__PEXSI ")
+                            f.write("INCFLAGS += -I{0}/include".format(self.spec["pexsi"].prefix))
+
+                        arch_make.filter("^LIBS =.*", "LIBS = {0}".format(" ".join(libs_arg)))
+                        f.write("FPPFLAGS = {0}".format(" ".join(fppflags_arg)))
+
     def build(self, spec, prefix):
         with working_dir("Obj"):
             make(parallel=False)
+        if spec.satisfies("@:4.0.2"):
             with working_dir("Obj_trans"):
                 make("transiesta", parallel=False)
             with working_dir("Util"):
@@ -88,6 +241,7 @@ def install(self, spec, prefix):
         mkdir(prefix.bin)
         with working_dir("Obj"):
             install("siesta", prefix.bin)
+        if spec.satisfies("@:4.0.2"):
             with working_dir("Obj_trans"):
                 install("transiesta", prefix.bin)
         for root, _, files in os.walk("Util"):
@@ -95,3 +249,60 @@ def install(self, spec, prefix):
                 fname = join_path(root, fname)
                 if os.access(fname, os.X_OK):
                     install(fname, prefix.bin)
+
+
+class CMakeBuilder(cmake.CMakeBuilder):
+    """Use the new CMake build system to build siesta@5.0.0:."""
+
+    def cmake_args(self):
+        spec = self.spec
+        args = []
+
+        args += ["-DBLAS_LIBRARIES={0}".format(self.spec["blas"].libs.link_flags)]
+        args += ["-DLAPACK_LIBRARIES={0}".format(self.spec["lapack"].libs.link_flags)]
+
+        if "+mpi" in spec:
+            args += [
+                "-DCMAKE_C_COMPILER=%s" % spec["mpi"].mpicc,
+                "-DCMAKE_CXX_COMPILER=%s" % spec["mpi"].mpicxx,
+                "-DCMAKE_Fortran_COMPILER=%s" % spec["mpi"].mpifc,
+            ]
+            args += ["-DSIESTA_WITH_MPI=ON"]
+            args += ["-DSCALAPACK_LIBRARY={0}".format(spec["scalapack"].libs.joined(";"))]
+
+        if "+openmp" in spec:
+            args += ["-DSIESTA_WITH_OPENMP=ON"]
+            if "+cray" in spec:
+                args += ["-DFortran_FLAGS=-fopenmp"]
+
+        if "build_type=Debug" in spec:
+            args += [
+                "-DFortran_FLAGS=-Og -g -Wall -fcheck=all -fbacktrace"
+                " -Warray-bounds -Wunused -Wuninitialized"
+            ]
+        else:
+            args += ["-DFortran_FLAGS=-O2 -fPIC -ftree-vectorize  -fallow-argument-mismatch"]
+
+        if "+netcdf" in spec:
+            args += ["-DSIESTA_WITH_NETCDF=ON"]
+            if "+cray" in spec:
+                args += ["-DNetCDF_PATH={0}".format(os.environ.get("NETCDF_DIR", ""))]
+            else:
+                args += ["-DNetCDF_PATH={0}".format(spec["netcdf-fortran"].prefix)]
+
+        if "+elpa" in spec:
+            args += ["-DSIESTA_WITH_ELPA=ON"]
+
+        if "+mumps" in spec:
+            args += ["-DSIESTA__MUMPS=ON"]
+            args += [
+                "-DSIESTA_LINKER_FLAGS=-L{0} -lmumps_common -lzmumps".format(
+                    self.spec["mumps"].prefix.lib
+                )
+            ]
+
+        if "+metis" in spec:
+            args += ["-DSIESTA__METIS=ON"]
+            args += ["-DSIESTA_LINKER_FLAGS=-L{0} -lmetis".format(self.spec["metis"].prefix.lib)]
+
+        return args