new package: singularity-eos (#31500)

1 files changed, 181 insertions, 0 deletions

diff --git a/var/spack/repos/builtin/packages/singularity-eos/package.py b/var/spack/repos/builtin/packages/singularity-eos/package.py
new file mode 100644
index 0000000000..d1ce8539ed
--- /dev/null
+++ b/var/spack/repos/builtin/packages/singularity-eos/package.py
@@ -0,0 +1,181 @@
+# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
+# Spack Project Developers. See the top-level COPYRIGHT file for details.
+#
+# SPDX-License-Identifier: (Apache-2.0 OR MIT)
+
+import os
+
+from spack.package import *
+
+
+class SingularityEos(CMakePackage, CudaPackage):
+    """Singularity-EOS: A collection of closure models and tools useful for
+    multiphysics codes."""
+
+    homepage    = "https://lanl.github.io/singularity-eos/main/index.html"
+    git         = "https://github.com/lanl/singularity-eos.git"
+    url         = "https://github.com/lanl/singularity-eos/archive/refs/tags/release-1.6.1.tar.gz"
+
+    maintainers = ['rbberger']
+
+    version("main", branch="main")
+    version('1.6.1', sha256='c6d92dfecf9689ffe2df615791c039f7e527e9f47799a862e26fa4e3420fe5d7')
+
+    # build with kokkos, kokkos-kernels for offloading support
+    variant("kokkos", default=False, description="Enable kokkos")
+    variant("kokkos-kernels", default=False, description="Enable kokkos-kernals for linear algebra")
+
+    variant("openmp", default=False, description="Enable openmp")
+
+    # for compatibility with downstream projects
+    variant("mpi", default=False, description="Build with MPI support")
+
+    # build converters for sesame, stellarcollapse eos's
+    variant("build_extra", description="Build converters", values=any_combination_of("sesame", "stellarcollapse").with_default("none"))
+
+    # build tests
+    variant("tests", default=False, description="Build tests")
+
+    # build the Fortran interface
+    variant("fortran", default=True, description="Enable building fortran interface")
+
+    # build the Python bindings
+    variant("python", default=False, description="Enable building Python bindings")
+
+    # build the documentation
+    variant("doc", default=False, description="Sphinx Documentation Support")
+
+    # include depedencies for automatic code formatting (i.e. clang-format)
+    variant("format", default=False, description="Clang-Format Support")
+
+    variant("eospac", default=True, description="Pull in EOSPAC")
+
+    # building/testing/docs
+    depends_on("cmake@3.14:")
+    depends_on("catch2@2.13.7", when="+tests")
+    depends_on("python@3:", when="+python")
+#    depends_on("py-h5py", when="+tests build_extra=stellarcollapse")
+    depends_on("py-sphinx", when="+doc")
+    depends_on("py-sphinx-rtd-theme@0.4.3", when="+doc")
+    depends_on("py-sphinx-multiversion", when="+doc")
+    depends_on('llvm@12.0.0+clang', when='+format')
+
+    # linear algebra when not using GPUs
+    depends_on("eigen@3.3.8", when="~cuda")
+
+    depends_on("eospac", when="+eospac")
+    depends_on("spiner")
+    depends_on("spiner +kokkos", when="+kokkos")
+
+    depends_on("mpark-variant")
+    depends_on("mpark-variant",
+               patches=patch("https://raw.githubusercontent.com/lanl/singularity-eos/main/utils/cuda_compatibility.patch",
+                             sha256="7b3eaa52b5ab23dc45fbfb456528e36742e04b838a5df859eca96c4e8274bb38"),
+               when="+cuda")
+
+    # set up kokkos offloading dependencies
+    for _flag in ("~cuda", "+cuda", "~openmp", "+openmp"):
+        depends_on("kokkos@3.2: ~shared" + _flag, when="+kokkos" + _flag)
+        depends_on("kokkos-kernels@3.2:" + _flag, when="+kokkos-kernels" + _flag)
+        depends_on("spiner" + _flag, when="+kokkos" + _flag)
+
+    # specfic specs when using GPU/cuda offloading
+    depends_on("kokkos +wrapper+cuda_lambda+cuda_relocatable_device_code", when="+cuda+kokkos")
+
+    # fix for older spacks
+    if spack.version.Version(spack.spack_version) >= spack.version.Version("0.17"):
+        depends_on("kokkos-kernels ~shared", when="+kokkos-kernels")
+
+    for _flag in list(CudaPackage.cuda_arch_values):
+        depends_on("kokkos cuda_arch=" + _flag, when="+cuda+kokkos cuda_arch=" + _flag)
+        depends_on("kokkos-kernels cuda_arch=" + _flag, when="+cuda+kokkos cuda_arch=" + _flag)
+        depends_on("spiner cuda_arch=" + _flag, when="+cuda+kokkos cuda_arch=" + _flag)
+
+    conflicts("cuda_arch=none", when="+cuda", msg="CUDA architecture is required")
+
+    # NOTE: we can do depends_on("libfoo cppflags='-fPIC -O2'") for compiler options
+
+    # these are mirrored in the cmake configuration
+    conflicts("+cuda", when="~kokkos")
+    conflicts("+openmp", when="~kokkos")
+    conflicts("+kokkos-kernels", when="~kokkos")
+
+    # NOTE: these are set so that dependencies in downstream projects share
+    # common MPI dependence
+    for _flag in ("~mpi", "+mpi"):
+        depends_on("hdf5~cxx+hl" + _flag, when=_flag)
+        depends_on("py-h5py" + _flag, when="+tests build_extra=stellarcollapse " + _flag)
+#        depends_on("hdf5+hl" + _flag, when=_flag)
+        depends_on("py-h5py" + _flag, when=_flag)
+        depends_on("kokkos-nvcc-wrapper" + _flag, when="+cuda+kokkos" + _flag)
+
+    def cmake_args(self):
+        args = [
+            self.define("SINGULARITY_PATCH_MPARK_VARIANT", False),
+            self.define_from_variant("SINGULARITY_USE_CUDA", "cuda"),
+            self.define_from_variant("SINGULARITY_USE_KOKKOS", "kokkos"),
+            self.define_from_variant("SINGULARITY_USE_KOKKOSKERNELS", "kokkos-kernels"),
+            self.define_from_variant("SINGULARITY_USE_FORTRAN", "fortran"),
+            self.define_from_variant("SINGULARITY_BUILD_CLOSURE", "fortran"),
+            self.define_from_variant("SINGULARITY_BUILD_PYTHON", "python"),
+            self.define_from_variant("SINGULARITY_BUILD_TESTS", "tests"),
+            self.define("SINGULARITY_BUILD_SESAME2SPINER",
+                        "sesame" in self.spec.variants["build_extra"]),
+            self.define("SINGULARITY_TEST_SESAME",
+                        ("sesame" in self.spec.variants["build_extra"] and
+                         "tests" in self.spec)),
+            self.define("SINGULARITY_BUILD_STELLARCOLLAPSE2SPINER",
+                        "stellarcollapse" in self.spec.variants["build_extra"]),
+            self.define("SINGULARITY_TEST_STELLARCOLLAPSE2SPINER",
+                        ("stellarcollapse" in self.spec.variants["build_extra"] and
+                         "tests" in self.spec)),
+            self.define("SINGULARITY_TEST_PYTHON",
+                        ("python" in self.spec and "tests" in self.spec)),
+            self.define("SINGULARITY_USE_HDF5", "^hdf5" in self.spec),
+            self.define("SINGULARITY_USE_EOSPAC", "^eospac" in self.spec)
+        ]
+
+        if '+kokkos+cuda' in self.spec:
+            args.append(self.define("CMAKE_CXX_COMPILER",
+                                    self.spec["kokkos"].kokkos_cxx))
+
+        return args
+
+    # specify the name of the auto-generated cmake cache config
+    @property
+    def cmake_config_fname(self):
+        return "singularity-eos_spackconfig.cmake"
+
+    # generate the pre-configured cmake cache file that reflects the spec options
+    # NOTE: this file isn't replaced if the same spec is already installed -
+    # you may need to uninstall the old spec first
+    @run_after('cmake')
+    def generate_cmake_configuration(self):
+        config_fname = self.cmake_config_fname
+        cmake_config = self.cmake_args()
+
+        with working_dir("cmake-gen", create=True):
+            with open(config_fname, "w") as cmc:
+                for arg in cmake_config:
+                    kt, v = arg.replace("-D", "").split("=")
+                    k, t = kt.split(":")
+                    cmc.write("set({} \"{}\" CACHE {} \"\" FORCE)\n".format(k, v, t))
+            install(config_fname, join_path(prefix, config_fname))
+
+    # run when loaded
+    # NOTE: to use:
+    #   cmake -C $SINGULARITY_SPACK_CMAKE_CONFIG ...
+    def setup_run_environment(self, env):
+        env.set("SINGULARITY_SPACK_CMAKE_CONFIG",
+                os.path.join(self.prefix, self.cmake_config_fname))
+        if os.path.isdir(self.prefix.lib64):
+            lib_dir = self.prefix.lib64
+        else:
+            lib_dir = self.prefix.lib
+
+        if '+python' in self.spec:
+            python_version = self.spec['python'].version.up_to(2)
+            python_inst_dir = join_path(lib_dir,
+                                        'python{0}'.format(python_version),
+                                        'site-packages')
+            env.prepend_path('PYTHONPATH', python_inst_dir)