# Copyright 2013-2024 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 * from spack.pkg.builtin.boost import Boost class Cantera(SConsPackage): """Cantera is a suite of object-oriented software tools for problems involving chemical kinetics, thermodynamics, and/or transport processes.""" homepage = "https://www.cantera.org/docs/sphinx/html/index.html" url = "https://github.com/Cantera/cantera/archive/v2.5.1.tar.gz" version("2.5.1", sha256="59f673cec686bc9b1eeccc1b1c9158a3978a3abe7491d00e8b355908c1c3be0a") version("2.4.0", sha256="0dc771693b657d8f4ba835dd229939e5b9cfd8348d2f5ba82775451a524365a5") version("2.3.0", sha256="06624f0f06bdd2acc9c0dba13443d945323ba40f68a9d422d95247c02e539b57") version("2.2.1", sha256="c7bca241848f541466f56e479402521c618410168e8983e2b54ae48888480e1e") variant("python", default=False, description="Build the Cantera Python module") variant("matlab", default=False, description="Build the Cantera Matlab toolbox") variant("sundials", default=True, description="Build with Sundials") # Required dependencies depends_on("fmt@3.0.0:3.0.2", when="@2.3.0:") depends_on("googletest+gmock", when="@2.3.0:") depends_on("eigen", when="@2.3.0:") # TODO: replace this with an explicit list of components of Boost, # for instance depends_on('boost +filesystem') # See https://github.com/spack/spack/pull/22303 for reference depends_on(Boost.with_default_variants) depends_on("sundials@:3.1.2+lapack", when="+sundials") # must be compiled with -fPIC depends_on("blas") depends_on("lapack") depends_on("yaml-cpp") # Python module dependencies extends("python", when="+python") depends_on("py-cython", when="+python", type="build") depends_on("py-numpy", when="+python", type=("build", "run")) depends_on("py-scipy", when="+python", type=("build", "run")) depends_on("py-3to2", when="+python", type=("build", "run")) # Matlab toolbox dependencies extends("matlab", when="+matlab") conflicts("~sundials", when="@2.3.0:") def build_args(self, spec, prefix): # Valid args can be found by running `scons help` # Required args args = [ "build", "prefix={0}".format(prefix), "VERBOSE=yes", "CC={0}".format(spack_cc), "CXX={0}".format(spack_cxx), "FORTRAN={0}".format(spack_fc), "cc_flags={0}".format(self.compiler.cc_pic_flag), # Allow Spack environment variables to propagate through to SCons "env_vars=all", ] if spec.satisfies("@:2.2.1"): args.append("F77={0}".format(spack_f77)) # fmt support if spec.satisfies("@2.3.0:"): args.append("system_fmt=y") # Googletest support if spec.satisfies("@2.3.0:"): args.append("system_googletest=y") # Eigen support if spec.satisfies("@2.3.0:"): args.extend( [ "system_eigen=y", "extra_inc_dirs={0}".format( join_path( spec["eigen"].prefix.include, "eigen{0}".format(spec["eigen"].version.up_to(1)), ) ), ] ) # BLAS/LAPACK support lapack_blas = spec["lapack"].libs + spec["blas"].libs args.extend( [ "blas_lapack_libs={0}".format(",".join(lapack_blas.names)), "blas_lapack_dir={0}".format(spec["lapack"].prefix.lib), ] ) # Boost support if spec.satisfies("@2.3.0:"): args.append("boost_inc_dir={0}".format(spec["boost"].prefix.include)) else: args.extend( [ "build_thread_safe=yes", "boost_inc_dir={0}".format(spec["boost"].prefix.include), "boost_lib_dir={0}".format(spec["boost"].prefix.lib), ] ) # Sundials support if "+sundials" in spec: if spec.satisfies("@2.3.0:"): args.append("system_sundials=y") else: args.extend( [ "use_sundials=y", "sundials_license={0}".format(spec["sundials"].prefix.LICENSE), ] ) args.extend( [ "sundials_include={0}".format(spec["sundials"].prefix.include), "sundials_libdir={0}".format(spec["sundials"].prefix.lib), ] ) # Python module if "+python" in spec: args.extend( ["python_package=full", "python_cmd={0}".format(spec["python"].command.path)] ) if spec["python"].satisfies("@3:"): args.extend( ["python3_package=y", "python3_cmd={0}".format(spec["python"].command.path)] ) else: args.append("python3_package=n") else: args.append("python_package=none") args.append("python3_package=n") # Matlab toolbox if "+matlab" in spec: args.extend(["matlab_toolbox=y", "matlab_path={0}".format(spec["matlab"].prefix)]) else: args.append("matlab_toolbox=n") return args def build_test(self): if "+python" in self.spec: # Tests will always fail if Python dependencies aren't built # In addition, 3 of the tests fail when run in parallel scons("test", parallel=False) @run_after("install") def filter_compilers(self): """Run after install to tell the Makefile and SConstruct files to use the compilers that Spack built the package with. If this isn't done, they'll have CC, CXX, F77, and FC set to Spack's generic cc, c++, f77, and f90. We want them to be bound to whatever compiler they were built with.""" kwargs = {"ignore_absent": True, "backup": False, "string": True} dirname = os.path.join(self.prefix, "share/cantera/samples") cc_files = [ "cxx/rankine/Makefile", "cxx/NASA_coeffs/Makefile", "cxx/kinetics1/Makefile", "cxx/flamespeed/Makefile", "cxx/combustor/Makefile", "f77/SConstruct", ] cxx_files = [ "cxx/rankine/Makefile", "cxx/NASA_coeffs/Makefile", "cxx/kinetics1/Makefile", "cxx/flamespeed/Makefile", "cxx/combustor/Makefile", ] f77_files = ["f77/Makefile", "f77/SConstruct"] fc_files = ["f90/Makefile", "f90/SConstruct"] for filename in cc_files: filter_file( os.environ["CC"], self.compiler.cc, os.path.join(dirname, filename), **kwargs ) for filename in cxx_files: filter_file( os.environ["CXX"], self.compiler.cxx, os.path.join(dirname, filename), **kwargs ) for filename in f77_files: filter_file( os.environ["F77"], self.compiler.f77, os.path.join(dirname, filename), **kwargs ) for filename in fc_files: filter_file( os.environ["FC"], self.compiler.fc, os.path.join(dirname, filename), **kwargs )