vasp: add new version 6.4.3 and rework package (#44937)
* vasp: add new version 6.4.3 and rework package * vasp: remove redundant cuda dep * vasp: bump fftlib variant version restriction * vasp: honor the still existing scalapack variant --------- Signed-off-by: Shane Nehring <snehring@iastate.edu>
This commit is contained in:
snehring
GitHub
parent
c9fba9ec79
commit
31e4149067
@ -8,7 +8,7 @@
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from spack.package import *
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class Vasp(MakefilePackage):
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class Vasp(MakefilePackage, CudaPackage):
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"""
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The Vienna Ab initio Simulation Package (VASP)
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is a computer program for atomic scale materials modelling,
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@ -18,14 +18,32 @@ class Vasp(MakefilePackage):
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homepage = "https://vasp.at"
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url = "file://{0}/vasp.5.4.4.pl2.tgz".format(os.getcwd())
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maintainers("snehring")
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manual_download = True
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version("6.4.3", sha256="fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4")
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version("6.3.2", sha256="f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a")
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version("6.3.0", sha256="adcf83bdfd98061016baae31616b54329563aa2739573f069dd9df19c2071ad3")
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version("6.2.0", sha256="49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25")
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version("6.1.1", sha256="e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927")
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version("5.4.4.pl2", sha256="98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e")
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version("5.4.4", sha256="5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3")
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version(
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"6.2.0",
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sha256="49e7ba351bd634bc5f5f67a8ef1e38e64e772857a1c02f602828898a84197e25",
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deprecated=True,
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)
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version(
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"6.1.1",
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sha256="e37a4dfad09d3ad0410833bcd55af6b599179a085299026992c2d8e319bf6927",
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deprecated=True,
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)
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version(
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"5.4.4.pl2",
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sha256="98f75fd75399a23d76d060a6155f4416b340a1704f256a00146f89024035bc8e",
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deprecated=True,
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)
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version(
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"5.4.4",
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sha256="5bd2449462386f01e575f9adf629c08cb03a13142806ffb6a71309ca4431cfb3",
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deprecated=True,
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)
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resource(
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name="vaspsol",
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@ -34,270 +52,289 @@ class Vasp(MakefilePackage):
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when="+vaspsol",
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)
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variant("openmp", default=False, description="Enable openmp build")
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with when("+openmp"):
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conflicts("^fftw~openmp")
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conflicts("^amdfftw~openmp")
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conflicts("^amdblis threads=none")
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conflicts("^amdblis threads=pthreads")
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conflicts("^openblas threads=none")
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conflicts("^openblas threads=pthreads")
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variant("openmp", default=False, when="@6:", description="Enable openmp build")
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variant("scalapack", default=False, description="Enables build with SCALAPACK")
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variant("scalapack", default=False, when="@:5", description="Enables build with SCALAPACK")
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variant("cuda", default=False, description="Enables running on Nvidia GPUs")
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variant("fftlib", default=False, description="Enables fftlib build")
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with when("+fftlib"):
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conflicts("@:6.1.1", msg="fftlib support started from 6.2.0")
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conflicts("~openmp", msg="fftlib is intended to be used with openmp")
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variant("fftlib", default=True, when="@6.2: +openmp", description="Enables fftlib build")
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variant(
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"vaspsol",
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default=False,
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when="@:6.2",
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description="Enable VASPsol implicit solvation model\n"
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"https://github.com/henniggroup/VASPsol",
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)
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variant("shmem", default=True, description="Enable use_shmem build flag")
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variant("hdf5", default=False, when="@6.2:", description="Enabled HDF5 support")
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depends_on("rsync", type="build")
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depends_on("blas")
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depends_on("lapack")
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depends_on("fftw-api")
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depends_on("fftw+openmp", when="+openmp ^[virtuals=fftw-api] fftw")
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depends_on("amdfftw+openmp", when="+openmp ^[virtuals=fftw-api] amdfftw")
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depends_on("amdblis threads=openmp", when="+openmp ^[virtuals=blas] amdblis")
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depends_on("openblas threads=openmp", when="+openmp ^[virtuals=blas] openblas")
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depends_on("mpi", type=("build", "link", "run"))
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# fortran oddness requires the below
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depends_on("openmpi%aocc", when="%aocc ^[virtuals=mpi] openmpi")
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depends_on("openmpi%gcc", when="%gcc ^[virtuals=mpi] openmpi")
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depends_on("scalapack", when="+scalapack")
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depends_on("cuda", when="+cuda")
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depends_on("qd", when="%nvhpc")
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# wiki (and makefiles) suggest scalapack is expected in 6:
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depends_on("scalapack", when="@6:")
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depends_on("nccl", when="@6.3: +cuda")
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depends_on("hdf5+fortran+mpi", when="+hdf5")
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# at the very least the nvhpc mpi seems required
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depends_on("nvhpc+mpi+lapack+blas", when="%nvhpc")
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conflicts(
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"%gcc@:8", msg="GFortran before 9.x does not support all features needed to build VASP"
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)
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conflicts("+vaspsol", when="+cuda", msg="+vaspsol only available for CPU")
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conflicts("+openmp", when="@:6.1.1", msg="openmp support started from 6.2")
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parallel = False
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requires("%nvhpc", when="@6.3: +cuda", msg="vasp requires nvhpc to build the openacc build")
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# the mpi compiler wrappers in nvhpc assume nvhpc is the underlying compiler, seemingly
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conflicts("^[virtuals=mpi] nvhpc", when="%gcc", msg="nvhpc mpi requires nvhpc compiler")
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conflicts("^[virtuals=mpi] nvhpc", when="%aocc", msg="nvhpc mpi requires nvhpc compiler")
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conflicts(
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"cuda_arch=none", when="@6.3: +cuda", msg="CUDA arch required when building openacc port"
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)
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def edit(self, spec, prefix):
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if "%gcc" in spec:
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if "+openmp" in spec:
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make_include = join_path("arch", "makefile.include.linux_gnu_omp")
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else:
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make_include = join_path("arch", "makefile.include.linux_gnu")
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elif "%nvhpc" in spec:
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make_include = join_path("arch", "makefile.include.linux_pgi")
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filter_file("-pgc++libs", "-c++libs", make_include, string=True)
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filter_file("pgcc", spack_cc, make_include)
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filter_file("pgc++", spack_cxx, make_include, string=True)
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filter_file("pgfortran", spack_fc, make_include)
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filter_file(
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"/opt/pgi/qd-2.3.17/install/include", spec["qd"].prefix.include, make_include
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)
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filter_file("/opt/pgi/qd-2.3.17/install/lib", spec["qd"].prefix.lib, make_include)
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elif "%aocc" in spec:
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if "+openmp" in spec:
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if "@6.3.0" in spec:
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copy(
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join_path("arch", "makefile.include.gnu_ompi_aocl_omp"),
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join_path("arch", "makefile.include.linux_aocc_omp"),
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)
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make_include = join_path("arch", "makefile.include.linux_aocc_omp")
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elif "@6.3.2:" in spec:
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make_include = join_path("arch", "makefile.include.aocc_ompi_aocl_omp")
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else:
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copy(
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join_path("arch", "makefile.include.linux_gnu_omp"),
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join_path("arch", "makefile.include.linux_aocc_omp"),
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)
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make_include = join_path("arch", "makefile.include.linux_aocc_omp")
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else:
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if "@6.3.0:" in spec:
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copy(
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join_path("arch", "makefile.include.gnu_ompi_aocl"),
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join_path("arch", "makefile.include.linux_aocc"),
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)
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make_include = join_path("arch", "makefile.include.linux_aocc")
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if "@6.3.2:" in spec:
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make_include = join_path("arch", "makefile.include.aocc_ompi_aocl")
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else:
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copy(
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join_path("arch", "makefile.include.linux_gnu"),
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join_path("arch", "makefile.include.linux_aocc"),
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)
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make_include = join_path("arch", "makefile.include.linux_aocc_omp")
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filter_file("^CC_LIB[ ]{0,}=.*$", "CC_LIB={0}".format(spack_cc), make_include)
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if "@6.3.0:" in spec:
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filter_file("gcc", "{0} {1}".format(spack_fc, "-Mfree"), make_include, string=True)
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else:
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filter_file("gcc", "{0}".format(spack_fc), make_include, string=True)
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filter_file("g++", spack_cxx, make_include, string=True)
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filter_file("^CFLAGS_LIB[ ]{0,}=.*$", "CFLAGS_LIB = -O3", make_include)
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filter_file("^FFLAGS_LIB[ ]{0,}=.*$", "FFLAGS_LIB = -O3", make_include)
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filter_file("^OFLAG[ ]{0,}=.*$", "OFLAG = -O3", make_include)
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filter_file(
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"^FC[ ]{0,}=.*$", "FC = {0}".format(spec["mpi"].mpifc), make_include, string=True
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)
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filter_file(
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"^FCL[ ]{0,}=.*$",
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'"FCL = {0}".format(spec["mpi"].mpifc)',
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make_include,
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string=True,
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)
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filter_file(
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"-fallow-argument-mismatch", " -fno-fortran-main", make_include, string=True
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)
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filter_file("^OBJECTS_LIB[ ]{0,}=.*$", "OBJECTS_LIB ?=", make_include)
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filter_file("-march=native", " ", make_include)
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else:
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if "+openmp" in spec:
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make_include = join_path(
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"arch", "makefile.include.linux_{0}_omp".format(spec.compiler.name)
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)
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else:
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make_include = join_path("arch", "makefile.include.linux_" + spec.compiler.name)
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# Recent versions of vasp have renamed the makefile.include files
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# to leave out the linux_ string
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if not os.path.exists(make_include):
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make_include = make_include.replace("linux_", "")
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os.rename(make_include, "makefile.include")
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# This bunch of 'filter_file()' is to make these options settable
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# as environment variables
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filter_file("^CPP_OPTIONS[ ]{0,}=[ ]{0,}", "CPP_OPTIONS ?= ", "makefile.include")
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filter_file("^FFLAGS[ ]{0,}=[ ]{0,}", "FFLAGS ?= ", "makefile.include")
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filter_file("^LIBDIR[ ]{0,}=.*$", "", "makefile.include")
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filter_file("^BLAS[ ]{0,}=.*$", "BLAS ?=", "makefile.include")
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filter_file("^LAPACK[ ]{0,}=.*$", "LAPACK ?=", "makefile.include")
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filter_file("^FFTW[ ]{0,}?=.*$", "FFTW ?=", "makefile.include")
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filter_file("^MPI_INC[ ]{0,}=.*$", "MPI_INC ?=", "makefile.include")
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filter_file("-DscaLAPACK.*$\n", "", "makefile.include")
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filter_file("^SCALAPACK[ ]{0,} =.*$", "SCALAPACK ?=", "makefile.include")
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if "+cuda" in spec:
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filter_file("^OBJECTS_GPU[ ]{0,}=.*$", "OBJECTS_GPU ?=", "makefile.include")
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filter_file("^CPP_GPU[ ]{0,}=.*$", "CPP_GPU ?=", "makefile.include")
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filter_file("^CFLAGS[ ]{0,}=.*$", "CFLAGS ?=", "makefile.include")
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if "+fftlib" in spec:
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filter_file("^#FCL[ ]{0,}=fftlib.o", "FCL += fftlib/fftlib.o", "makefile.include")
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filter_file("^#CXX_FFTLIB", "CXX_FFTLIB", "makefile.include")
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filter_file("^#INCS_FFTLIB", "INCS_FFTLIB", "makefile.include")
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filter_file("^#LIBS", "LIBS", "makefile.include")
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filter_file(
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"LIBS[ ]{0,}=.*$", "LIBS=-lstdc++ fftlib/fftlib.o -ldl", "makefile.include"
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)
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if "+vaspsol" in spec:
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copy("VASPsol/src/solvation.F", "src/")
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def setup_build_environment(self, spack_env):
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spec = self.spec
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cpp_options = [
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"-DMPI -DMPI_BLOCK=8000",
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"-DMPI",
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"-DMPI_BLOCK=8000",
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"-Duse_collective",
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"-DCACHE_SIZE=4000",
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"-Davoidalloc",
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"-Duse_bse_te",
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"-Dtbdyn",
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"-Dfock_dblbuf",
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]
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if "+shmem" in spec:
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cpp_options.append("-Duse_shmem")
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if "%nvhpc" in self.spec:
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cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', "-DPGI16", "-Dqd_emulate"])
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elif "%aocc" in self.spec:
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cpp_options.extend(
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[
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'-DHOST=\\"LinuxAMD\\"',
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"-Dfock_dblbuf",
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"-Dsysv",
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"-Dshmem_bcast_buffer",
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"-DNGZhalf",
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]
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)
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if "@6.3.0:" and "^amdfftw@4.0:" in self.spec:
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cpp_options.extend(["-Dfftw_cache_plans", "-Duse_fftw_plan_effort"])
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if "+openmp" in self.spec:
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cpp_options.extend(["-D_OPENMP"])
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cpp_options.extend(["-Mfree "])
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else:
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cpp_options.append('-DHOST=\\"LinuxGNU\\"')
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objects_lib = ["linpack_double.o"]
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llibs = list(self.compiler.stdcxx_libs)
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cflags = ["-fPIC", "-DAAD_"]
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fflags = ["-w"]
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incs = [spec["fftw-api"].headers.include_flags]
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if self.spec.satisfies("@6:"):
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cpp_options.append("-Dvasp6")
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cflags = ["-fPIC", "-DADD_"]
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fflags = []
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if "%gcc" in spec or "%intel" in spec:
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fflags.append("-w")
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elif "%nvhpc" in spec:
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llibs.extend([spec["blas"].libs.ld_flags, spec["lapack"].libs.ld_flags])
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fc = [spec["mpi"].mpifc]
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fcl = [spec["mpi"].mpifc]
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include_prefix = ""
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omp_flag = "-fopenmp"
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if spec.satisfies("+shmem"):
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cpp_options.append("-Duse_shmem")
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objects_lib.append("getshmem.o")
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if spec.satisfies("@:6.2"):
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include_prefix = "linux_"
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include_string = f"makefile.include.{include_prefix}"
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# gcc
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if spec.satisfies("%gcc"):
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include_string += "gnu"
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if spec.satisfies("+openmp"):
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include_string += "_omp"
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make_include = join_path("arch", include_string)
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# nvhpc
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elif spec.satisfies("%nvhpc"):
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qd_root = join_path(
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spec["nvhpc"].prefix,
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f"Linux_{spec['nvhpc'].target.family.name}",
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str(spec["nvhpc"].version.dotted),
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"compilers",
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"extras",
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"qd",
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)
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nvroot = join_path(spec["nvhpc"].prefix, f"Linux_{spec['nvhpc'].target.family.name}")
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if spec.satisfies("@6.3:"):
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cpp_options.extend(['-DHOST=\\"LinuxNV\\"', "-Dqd_emulate"])
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else:
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cpp_options.extend(['-DHOST=\\"LinuxPGI\\"', "-DPGI16", "-Dqd_emulate", "-Mfree"])
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fflags.extend(["-Mnoupcase", "-Mbackslash", "-Mlarge_arrays"])
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elif "%aocc" in spec:
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fflags.extend(["-fno-fortran-main", "-Mbackslash"])
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objects_lib = ["linpack_double.o", "getshmem.o"]
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spack_env.set("OBJECTS_LIB", " ".join(objects_lib))
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incs.append(f"-I{join_path(qd_root, 'include', 'qd')}")
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llibs.extend([f"-L{join_path(qd_root, 'lib')}", "-lqdmod", "-lqd"])
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if spec.satisfies("@:6.2"):
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make_include = join_path("arch", f"{include_string}pgi")
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filter_file("pgcc", spack_cc, make_include)
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filter_file("pgc++", spack_cxx, make_include, string=True)
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filter_file("pgfortran", spack_fc, make_include)
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else:
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include_string += "nvhpc"
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if spec.satisfies("+openmp"):
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include_string += "_omp"
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if spec.satisfies("+cuda"):
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include_string += "_acc"
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make_include = join_path("arch", include_string)
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omp_flag = "-mp"
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filter_file(r"^QD[ \t]*\??=.*$", f"QD = {qd_root}", make_include)
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filter_file("NVROOT[ \t]*=.*$", f"NVROOT = {nvroot}", make_include)
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# aocc
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elif spec.satisfies("%aocc"):
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cpp_options.extend(['-DHOST=\\"LinuxAMD\\"', "-Dshmem_bcast_buffer", "-DNGZhalf"])
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fflags.extend(["-fno-fortran-main", "-Mbackslash", "-ffunc-args-alias"])
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if spec.satisfies("@6.3.0: ^amdfftw@4.0:"):
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cpp_options.extend(["-Dfftw_cache_plans", "-Duse_fftw_plan_effort"])
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if spec.satisfies("+openmp"):
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if spec.satisfies("@6.3.2:"):
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include_string += "aocc_ompi_aocl_omp"
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elif spec.satisfies("@=6.3.0"):
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include_string += "gnu_ompi_aocl_omp"
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else:
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include_string += "gnu_omp"
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else:
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if spec.satisfies("@6.3.2:"):
|
||||
include_string += "aocc_ompi_aocl"
|
||||
elif spec.satisfies("@=6.3.0"):
|
||||
include_string += "gnu_ompi_aocl"
|
||||
else:
|
||||
include_string += "gnu"
|
||||
make_include = join_path("arch", include_string)
|
||||
filter_file("^CC_LIB[ ]{0,}=.*$", f"CC_LIB={spack_cc}", make_include)
|
||||
if spec.satisfies("@6:6.3.0"):
|
||||
filter_file("gcc", f"{spack_fc} -Mfree", make_include, string=True)
|
||||
filter_file(
|
||||
"-fallow-argument-mismatch", " -fno-fortran-main", make_include, string=True
|
||||
)
|
||||
# fj
|
||||
elif spec.satisfies("@6.4.3: %fj target=a64fx"):
|
||||
include_string += "fujitsu_a64fx"
|
||||
omp_flag = "-Kopenmp"
|
||||
fc.extend(["simd_nouse_multiple_structures", "-X03"])
|
||||
fcl.append("simd_nouse_multiple_structures")
|
||||
cpp_options.append('-DHOST=\\"FJ-A64FX\\"')
|
||||
fflags.append("-Koptmsg=2")
|
||||
llibs.extend(["-SSL2BLAMP", "-SCALAPACK"])
|
||||
if spec.satisfies("+openmp"):
|
||||
include_string += "_omp"
|
||||
make_include = join_path("arch", include_string)
|
||||
|
||||
spack_env.set("BLAS", spec["blas"].libs.ld_flags)
|
||||
spack_env.set("LAPACK", spec["lapack"].libs.ld_flags)
|
||||
if "^amdfftw" in spec:
|
||||
spack_env.set("AMDFFTW_ROOT", spec["fftw-api"].prefix)
|
||||
else:
|
||||
spack_env.set("FFTW", spec["fftw-api"].libs.ld_flags)
|
||||
spack_env.set("MPI_INC", spec["mpi"].prefix.include)
|
||||
if spec.satisfies("+openmp"):
|
||||
make_include = join_path("arch", f"{include_string}{spec.compiler.name}_omp")
|
||||
# if the above doesn't work, fallback to gnu
|
||||
if not os.path.exists(make_include):
|
||||
make_include = join_path("arch", f"{include_string}.gnu_omp")
|
||||
else:
|
||||
make_include = join_path(
|
||||
"arch", f"{include_string}{include_prefix}" + spec.compiler.name
|
||||
)
|
||||
if not os.path.exists(make_include):
|
||||
make_include = join_path("arch", f"{include_string}.gnu")
|
||||
cpp_options.append('-DHOST=\\"LinuxGNU\\"')
|
||||
|
||||
if "%nvhpc" in spec:
|
||||
spack_env.set("QD", spec["qd"].prefix)
|
||||
if spec.satisfies("+openmp"):
|
||||
cpp_options.extend(["-Dsysv", "-D_OPENMP"])
|
||||
llibs.extend(["-ldl", spec["fftw-api:openmp"].libs.ld_flags])
|
||||
fc.append(omp_flag)
|
||||
fcl.append(omp_flag)
|
||||
else:
|
||||
llibs.append(spec["fftw-api"].libs.ld_flags)
|
||||
|
||||
if "+scalapack" in spec:
|
||||
if spec.satisfies("^scalapack"):
|
||||
cpp_options.append("-DscaLAPACK")
|
||||
spack_env.set("SCALAPACK", spec["scalapack"].libs.ld_flags)
|
||||
if spec.satisfies("%nvhpc"):
|
||||
llibs.append("-Mscalapack")
|
||||
else:
|
||||
llibs.append(spec["scalapack"].libs.ld_flags)
|
||||
|
||||
if "+cuda" in spec:
|
||||
cpp_gpu = [
|
||||
"-DCUDA_GPU",
|
||||
"-DRPROMU_CPROJ_OVERLAP",
|
||||
"-DCUFFT_MIN=28",
|
||||
"-DUSE_PINNED_MEMORY",
|
||||
]
|
||||
if spec.satisfies("+cuda"):
|
||||
if spec.satisfies("@6.3:"):
|
||||
# openacc
|
||||
cpp_options.extend(["-D_OPENACC", "-DUSENCCL"])
|
||||
llibs.extend(["-cudalib=cublas,cusolver,cufft,nccl", "-cuda"])
|
||||
fc.append("-acc")
|
||||
fcl.append("-acc")
|
||||
cuda_flags = [f"cuda{str(spec['cuda'].version.dotted[0:2])}", "rdc"]
|
||||
for f in spec.variants["cuda_arch"].value:
|
||||
cuda_flags.append(f"cc{f}")
|
||||
fc.append(f"-gpu={','.join(cuda_flags)}")
|
||||
fcl.append(f"-gpu={','.join(cuda_flags)}")
|
||||
fcl.extend(list(self.compiler.stdcxx_libs))
|
||||
cc = [spec["mpi"].mpicc, "-acc"]
|
||||
if spec.satisfies("+openmp"):
|
||||
cc.append(omp_flag)
|
||||
filter_file("^CC[ \t]*=.*$", f"CC = {' '.join(cc)}", make_include)
|
||||
|
||||
objects_gpu = [
|
||||
"fftmpiw.o",
|
||||
"fftmpi_map.o",
|
||||
"fft3dlib.o",
|
||||
"fftw3d_gpu.o",
|
||||
"fftmpiw_gpu.o",
|
||||
]
|
||||
else:
|
||||
# old cuda thing
|
||||
cflags.extend(["-DGPUSHMEM=300", "-DHAVE_CUBLAS"])
|
||||
filter_file(r"^CUDA_ROOT[ \t]*\?=.*$", spec["cuda"].prefix, make_include)
|
||||
|
||||
cflags.extend(["-DGPUSHMEM=300", "-DHAVE_CUBLAS"])
|
||||
|
||||
spack_env.set("CUDA_ROOT", spec["cuda"].prefix)
|
||||
spack_env.set("CPP_GPU", " ".join(cpp_gpu))
|
||||
spack_env.set("OBJECTS_GPU", " ".join(objects_gpu))
|
||||
|
||||
if "+vaspsol" in spec:
|
||||
if spec.satisfies("+vaspsol"):
|
||||
cpp_options.append("-Dsol_compat")
|
||||
copy("VASPsol/src/solvation.F", "src/")
|
||||
|
||||
if spec.satisfies("+hdf5"):
|
||||
cpp_options.append("-DVASP_HDF5")
|
||||
llibs.append(spec["hdf5:fortran"].libs.ld_flags)
|
||||
incs.append(spec["hdf5"].headers.include_flags)
|
||||
|
||||
if spec.satisfies("%gcc@10:"):
|
||||
fflags.append("-fallow-argument-mismatch")
|
||||
if spec.satisfies("%aocc"):
|
||||
fflags.append("-fno-fortran-main -Mbackslash -ffunc-args-alias")
|
||||
|
||||
# Finally
|
||||
spack_env.set("CPP_OPTIONS", " ".join(cpp_options))
|
||||
spack_env.set("CFLAGS", " ".join(cflags))
|
||||
spack_env.set("FFLAGS", " ".join(fflags))
|
||||
filter_file(r"^VASP_TARGET_CPU[ ]{0,}\?=.*", "", make_include)
|
||||
|
||||
if spec.satisfies("@:5"):
|
||||
filter_file("-DscaLAPACK.*$\n", "", make_include)
|
||||
|
||||
if spec.satisfies("+fftlib"):
|
||||
cxxftlib = (
|
||||
f"CXX_FFTLIB = {spack_cxx} {omp_flag}"
|
||||
f" -DFFTLIB_THREADSAFE{' '.join(list(self.compiler.stdcxx_libs))}"
|
||||
)
|
||||
filter_file("^#FCL[ ]{0,}=fftlib.o", "FCL += fftlib/fftlib.o", make_include)
|
||||
filter_file("^#CXX_FFTLIB.*$", cxxftlib, make_include)
|
||||
filter_file(
|
||||
"^#INCS_FFTLIB.*$",
|
||||
f"INCS_FFTLIB = -I./include {spec['fftw-api'].headers.include_flags}",
|
||||
make_include,
|
||||
)
|
||||
filter_file(r"#LIBS[ \t]*\+=.*$", "LIBS = fftlib", make_include)
|
||||
llibs.append("-ldl")
|
||||
fcl.append(join_path("fftlib", "fftlib.o"))
|
||||
|
||||
# clean multiline CPP options at begining of file
|
||||
filter_file(r"^[ \t]+(-D[a-zA-Z0-9_=]+[ ]*)+[ ]*\\*$", "", make_include)
|
||||
# replace relevant variables in the makefile.include
|
||||
filter_file("^FFLAGS[ \t]*=.*$", f"FFLAGS = {' '.join(fflags)}", make_include)
|
||||
filter_file(r"^FFLAGS[ \t]*\+=.*$", "", make_include)
|
||||
filter_file(
|
||||
"^CPP_OPTIONS[ \t]*=.*$", f"CPP_OPTIONS = {' '.join(cpp_options)}", make_include
|
||||
)
|
||||
filter_file(r"^INCS[ \t]*\+?=.*$", f"INCS = {' '.join(incs)}", make_include)
|
||||
filter_file(r"^LLIBS[ \t]*\+?=.*$", f"LLIBS = {' '.join(llibs)}", make_include)
|
||||
filter_file(r"^LLIBS[ \t]*\+=[ ]*-.*$", "", make_include)
|
||||
filter_file("^CFLAGS[ \t]*=.*$", f"CFLAGS = {' '.join(cflags)}", make_include)
|
||||
filter_file(
|
||||
"^OBJECTS_LIB[ \t]*=.*$", f"OBJECTS_LIB = {' '.join(objects_lib)}", make_include
|
||||
)
|
||||
filter_file("^FC[ \t]*=.*$", f"FC = {' '.join(fc)}", make_include)
|
||||
filter_file("^FCL[ \t]*=.*$", f"FCL = {' '.join(fcl)}", make_include)
|
||||
|
||||
os.rename(make_include, "makefile.include")
|
||||
|
||||
def setup_build_environment(self, spack_env):
|
||||
if self.spec.satisfies("%nvhpc +cuda"):
|
||||
spack_env.set("NVHPC_CUDA_HOME", self.spec["cuda"].prefix)
|
||||
|
||||
def build(self, spec, prefix):
|
||||
if "+cuda" in self.spec:
|
||||
make("gpu", "gpu_ncl")
|
||||
if spec.satisfies("@:6.2"):
|
||||
if spec.satisfies("+cuda"):
|
||||
make("DEPS=1", "all")
|
||||
else:
|
||||
make("DEPS=1", "std", "gam", "ncl")
|
||||
else:
|
||||
make("std", "gam", "ncl")
|
||||
make("DEPS=1, all")
|
||||
|
||||
def install(self, spec, prefix):
|
||||
install_tree("bin/", prefix.bin)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user