67585fe13e
Currently the vasp package always enables the use of shmem to reduce algorithm memory usage (see https://www.vasp.at/wiki/index.php/Precompiler_options). This is great,but on some systems gives compile errors with the interoperability of C and Fortran. This PR makes that shmem flag optional, but retains the existing default on behavior.
235 lines
8.9 KiB
Python
235 lines
8.9 KiB
Python
# Copyright 2013-2022 Lawrence Livermore National Security, LLC and other
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# Spack Project Developers. See the top-level COPYRIGHT file for details.
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#
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# SPDX-License-Identifier: (Apache-2.0 OR MIT)
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import os
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from spack.package import *
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class Vasp(MakefilePackage):
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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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e.g. electronic structure calculations
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and quantum-mechanical molecular dynamics, from first principles.
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"""
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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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manual_download = True
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version("6.3.2", sha256="f7595221b0f9236a324ea8afe170637a578cdd5a837cc7679e7f7812f6edf25a")
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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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resource(
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name="vaspsol",
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git="https://github.com/henniggroup/VASPsol.git",
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tag="V1.0",
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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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variant("scalapack", default=False, description="Enables build with SCALAPACK")
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variant("cuda", default=False, description="Enables running on Nvidia GPUs")
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variant(
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"vaspsol",
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default=False,
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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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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("mpi", type=("build", "link", "run"))
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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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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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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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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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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")
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filter_file("gcc", "{0} {1}".format(spack_cc, "-Mfree"), 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 = -O2", 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,}=.*$", "FCL = {0}".format(spec["mpi"].mpifc), make_include, string=True
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)
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else:
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if "+openmp" in spec:
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make_include = join_path(
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"arch", "makefile.include.linux_{0}_omp".format(spec.compiler.name)
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)
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else:
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make_include = join_path("arch", "makefile.include.linux_" + spec.compiler.name)
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# Recent versions of vasp have renamed the makefile.include files
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# to leave out the linux_ string
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if not os.path.exists(make_include):
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make_include = make_include.replace("linux_", "")
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os.rename(make_include, "makefile.include")
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# This bunch of 'filter_file()' is to make these options settable
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# as environment variables
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filter_file("^CPP_OPTIONS[ ]{0,}=[ ]{0,}", "CPP_OPTIONS ?= ", "makefile.include")
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filter_file("^FFLAGS[ ]{0,}=[ ]{0,}", "FFLAGS ?= ", "makefile.include")
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filter_file("^LIBDIR[ ]{0,}=.*$", "", "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 "+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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"-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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]
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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(['-DHOST=\\"LinuxGNU\\"', "-Dfock_dblbuf"])
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if "+openmp" in self.spec:
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cpp_options.extend(["-D_OPENMP"])
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else:
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cpp_options.append('-DHOST=\\"LinuxGNU\\"')
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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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fflags.extend(["-Mnoupcase", "-Mbackslash", "-Mlarge_arrays"])
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elif "%aocc" in spec:
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fflags.extend(["-fno-fortran-main", "-Mbackslash", "-ffast-math"])
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spack_env.set("BLAS", spec["blas"].libs.ld_flags)
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spack_env.set("LAPACK", spec["lapack"].libs.ld_flags)
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spack_env.set("FFTW", spec["fftw-api"].prefix)
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spack_env.set("MPI_INC", spec["mpi"].prefix.include)
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if "%nvhpc" in spec:
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spack_env.set("QD", spec["qd"].prefix)
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if "+scalapack" in spec:
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cpp_options.append("-DscaLAPACK")
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spack_env.set("SCALAPACK", spec["scalapack"].libs.ld_flags)
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if "+cuda" in spec:
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cpp_gpu = [
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"-DCUDA_GPU",
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"-DRPROMU_CPROJ_OVERLAP",
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"-DCUFFT_MIN=28",
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"-DUSE_PINNED_MEMORY",
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]
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objects_gpu = [
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"fftmpiw.o",
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"fftmpi_map.o",
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"fft3dlib.o",
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"fftw3d_gpu.o",
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"fftmpiw_gpu.o",
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]
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cflags.extend(["-DGPUSHMEM=300", "-DHAVE_CUBLAS"])
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spack_env.set("CUDA_ROOT", spec["cuda"].prefix)
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spack_env.set("CPP_GPU", " ".join(cpp_gpu))
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spack_env.set("OBJECTS_GPU", " ".join(objects_gpu))
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if "+vaspsol" in spec:
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cpp_options.append("-Dsol_compat")
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if spec.satisfies("%gcc@10:"):
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fflags.append("-fallow-argument-mismatch")
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# Finally
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spack_env.set("CPP_OPTIONS", " ".join(cpp_options))
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spack_env.set("CFLAGS", " ".join(cflags))
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spack_env.set("FFLAGS", " ".join(fflags))
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def build(self, spec, prefix):
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if "+cuda" in self.spec:
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make("gpu", "gpu_ncl")
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else:
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make("std", "gam", "ncl")
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def install(self, spec, prefix):
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install_tree("bin/", prefix.bin)
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