# 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) from spack.package import * class Abinit(AutotoolsPackage): """ABINIT is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave or wavelet basis. ABINIT also includes options to optimize the geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using these forces, or to generate dynamical matrices, Born effective charges, and dielectric tensors, based on Density-Functional Perturbation Theory, and many more properties. Excited states can be computed within the Many-Body Perturbation Theory (the GW approximation and the Bethe-Salpeter equation), and Time-Dependent Density Functional Theory (for molecules). In addition to the main ABINIT code, different utility programs are provided. """ homepage = "https://www.abinit.org/" url = "https://www.abinit.org/sites/default/files/packages/abinit-8.6.3.tar.gz" license("Apache-2.0") maintainers("downloadico") version("9.10.5", sha256="a9e0f0e058baa6088ea93d26ada369ccf0fe52dc9d4a865b1c38c20620148cd5") version("9.10.3", sha256="3f2a9aebbf1fee9855a09dd687f88d2317b8b8e04f97b2628ab96fb898dce49b") version("9.8.4", sha256="a086d5045f0093b432e6a044d5f71f7edf5a41a62d67b3677cb0751d330c564a") version("9.8.3", sha256="de823878aea2c20098f177524fbb4b60de9b1b5971b2e835ec244dfa3724589b") version("9.6.1", sha256="b6a12760fd728eb4aacca431ae12150609565bedbaa89763f219fcd869f79ac6") version("9.4.2", sha256="d40886f5c8b138bb4aa1ca05da23388eb70a682790cfe5020ecce4db1b1a76bc") version("8.10.3", sha256="ed626424b4472b93256622fbb9c7645fa3ffb693d4b444b07d488771ea7eaa75") version("8.10.2", sha256="4ee2e0329497bf16a9b2719fe0536cc50c5d5a07c65e18edaf15ba02251cbb73") version("8.8.2", sha256="15216703bd56a799a249a112b336d07d733627d3756487a4b1cb48ebb625c3e7") version("8.6.3", sha256="82e8d071088ab8dc1b3a24380e30b68c544685678314df1213180b449c84ca65") version("8.2.2", sha256="e43544a178d758b0deff3011c51ef7c957d7f2df2ce8543366d68016af9f3ea1") # Versions before 8.0.8b are not supported. version("8.0.8b", sha256="37ad5f0f215d2a36e596383cb6e54de3313842a0390ce8d6b48a423d3ee25af2") variant("mpi", default=True, description="Builds with MPI support. Requires MPI2+") variant("openmp", default=False, description="Enables OpenMP threads. Use threaded FFTW3") variant("scalapack", default=False, description="Enables scalapack support. Requires MPI") variant("wannier90", default=False, description="Enables the Wannier90 library") variant("libxml2", default=False, description="Enable libxml2 support, used by multibinit") variant( "optimization-flavor", default="standard", multi=False, values=("safe", "standard", "aggressive"), description="Select the optimization flavor to use.", ) variant("install-tests", default=False, description="Install test cases") # Add dependencies depends_on("atompaw") depends_on("blas") depends_on("lapack") # Require MPI2+ depends_on("mpi@2:", when="+mpi") depends_on("scalapack", when="+scalapack+mpi") depends_on("fftw-api") depends_on("netcdf-fortran") depends_on("netcdf-c+mpi", when="+mpi") depends_on("netcdf-c~mpi", when="~mpi") depends_on("hdf5+mpi", when="+mpi") depends_on("hdf5~mpi", when="~mpi") # constrain version of hdf5 depends_on("hdf5@:1.8", when="@9:") depends_on("wannier90+shared", when="+wannier90+mpi") # constrain libxc version depends_on("libxc") depends_on("libxc@:2", when="@:8") depends_on("libxc@:5", when="@9.8:") # libxml2 depends_on("libxml2", when="@9:+libxml2") # If the Intel suite is used for Lapack, it must be used for fftw and vice-versa for _intel_pkg in INTEL_MATH_LIBRARIES: requires(f"^[virtuals=fftw-api] {_intel_pkg}", when=f"^[virtuals=lapack] {_intel_pkg}") requires(f"^[virtuals=lapack] {_intel_pkg}", when=f"^[virtuals=fftw-api] {_intel_pkg}") # Cannot ask for +scalapack if it does not depend on MPI conflicts("+scalapack", when="~mpi") # Cannot ask for +wannier90 if it does not depend on MPI conflicts("+wannier90", when="~mpi") # libxml2 needs version 9 and above conflicts("+libxml2", when="@:8") conflicts("%gcc@7:", when="@:8.8") conflicts("%gcc@9:", when="@:8.10") # need openmp threading for abinit+openmp # TODO: The logic here can be reversed with the new concretizer. Instead of # using `conflicts`, `depends_on` could be used instead. for fftw in ["amdfftw", "cray-fftw", "fujitsu-fftw", "fftw"]: conflicts("+openmp", when=f"^{fftw}~openmp", msg=f"Need to request {fftw} +openmp") mkl_message = "Need to set dependent variant to threads=openmp" conflicts("+openmp", when="^intel-mkl threads=none", msg=mkl_message) conflicts("+openmp", when="^intel-mkl threads=tbb", msg=mkl_message) conflicts("+openmp", when="^intel-parallel-studio +mkl threads=none", msg=mkl_message) conflicts( "+openmp", when="^fujitsu-ssl2 ~parallel", msg="Need to request fujitsu-ssl2 +parallel" ) conflicts( "~openmp", when="^fujitsu-ssl2 +parallel", msg="Need to request fujitsu-ssl2 ~parallel" ) patch("rm_march_settings.patch", when="@:8") patch("rm_march_settings_v9.patch", when="@9:") # Fix detection of Fujitsu compiler # Fix configure not to collect the option that causes an error # Fix intent(out) and unnecessary rewind to avoid compile error patch("fix_for_fujitsu.patch", when="@:8 %fj") patch("fix_for_fujitsu.v9.patch", when="@9: %fj") def configure_args(self): spec = self.spec options = [] options += self.with_or_without("libxml2") oapp = options.append if "@:8" in spec: oapp(f"--enable-optim={self.spec.variants['optimization-flavor'].value}") else: oapp(f"--with-optim-flavor={self.spec.variants['optimization-flavor'].value}") if "+wannier90" in spec: if spec.satisfies("@:8"): oapp(f"--with-wannier90-libs=-L{spec['wannier90'].prefix.lib} -lwannier -lm") oapp(f"--with-wannier90-incs=-I{spec['wannier90'].prefix.modules}") oapp(f"--with-wannier90-bins={spec['wannier90'].prefix.bin}") oapp("--enable-connectors") oapp("--with-dft-flavor=atompaw+libxc+wannier90") elif spec.satisfies("@:9.8"): options.extend( [ f"WANNIER90_CPPFLAGS=-I{spec['wannier90'].prefix.modules}", f"WANNIER90_LIBS=-L{spec['wannier90'].prefix.lib} -lwannier", ] ) else: options.extend( [ f"WANNIER90_CPPFLAGS=-I{spec['wannier90'].prefix.modules}", f"WANNIER90_LIBS=-L{spec['wannier90'].prefix.lib}", "WANNIER90_LDFLAGS=-lwannier", ] ) else: if "@:9.8" in spec: oapp(f"--with-fftw={spec['fftw-api'].prefix}") oapp(f"--with-hdf5={spec['hdf5'].prefix}") if "@:8" in spec: oapp("--with-dft-flavor=atompaw+libxc") else: "--without-wannier90", if "+mpi" in spec: oapp(f"CC={spec['mpi'].mpicc}") oapp(f"CXX={spec['mpi'].mpicxx}") oapp(f"FC={spec['mpi'].mpifc}") if spec.satisfies("@9.8:"): oapp(f"F90={spec['mpi'].mpifc}") # MPI version: # let the configure script auto-detect MPI support from mpi_prefix if "@:8" in spec: oapp("--enable-mpi=yes") else: oapp("--with-mpi") else: if "@:8" in spec: oapp("--enable-mpi=no") else: oapp("--without-mpi") # Activate OpenMP in Abinit Fortran code. if "+openmp" in spec: oapp("--enable-openmp=yes") else: oapp("--enable-openmp=no") # BLAS/LAPACK/SCALAPACK-ELPA linalg = spec["lapack"].libs + spec["blas"].libs is_using_intel_libraries = spec["lapack"].name in INTEL_MATH_LIBRARIES if is_using_intel_libraries: linalg_flavor = "mkl" elif "@9:" in spec and "^openblas" in spec: linalg_flavor = "openblas" elif "@9:" in spec and "^fujitsu-ssl2" in spec: linalg_flavor = "openblas" else: linalg_flavor = "custom" if "+scalapack" in spec: linalg = spec["scalapack"].libs + linalg if "@:8" in spec: linalg_flavor = f"scalapack+{linalg_flavor}" if "@:8" in spec: oapp(f"--with-linalg-libs={linalg.ld_flags}") else: oapp(f"LINALG_LIBS={linalg.ld_flags}") oapp(f"--with-linalg-flavor={linalg_flavor}") if is_using_intel_libraries: fftflavor = "dfti" else: if "+openmp" in spec: fftflavor, fftlibs = "fftw3-threads", "-lfftw3_omp -lfftw3 -lfftw3f" else: fftflavor, fftlibs = "fftw3", "-lfftw3 -lfftw3f" oapp(f"--with-fft-flavor={fftflavor}") if "@:8" in spec: if is_using_intel_libraries: oapp(f"--with-fft-incs={spec['fftw-api'].headers.cpp_flags}") oapp(f"--with-fft-libs={spec['fftw-api'].libs.ld_flags}") else: options.extend( [ f"--with-fft-incs={spec['fftw-api'].headers.cpp_flags}", f"--with-fft-libs=-L{spec['fftw-api'].prefix.lib} {fftlibs}", ] ) else: if is_using_intel_libraries: options.extend( [ f"FFT_CPPFLAGS={spec['fftw-api'].headers.cpp_flags}", f"FFT_LIBs={spec['fftw-api'].libs.ld_flags}", ] ) else: options.extend( [ f"FFTW3_CPPFLAGS={spec['fftw-api'].headers.cpp_flags}", f"FFTW3_LIBS=-L{spec['fftw-api'].prefix.lib} {fftlibs}", ] ) # LibXC library libxc = spec["libxc:fortran"] if "@:8" in spec: options.extend( [ f"--with-libxc-incs={libxc.headers.cpp_flags}", f"--with-libxc-libs={libxc.libs.ld_flags + ' -lm'}", ] ) else: oapp(f"--with-libxc={libxc.prefix}") # Netcdf4/HDF5 hdf5 = spec["hdf5:hl"] netcdfc = spec["netcdf-c"] netcdff = spec["netcdf-fortran:shared"] if "@:8" in spec: oapp("--with-trio-flavor=netcdf") # Since version 8, Abinit started to use netcdf4 + hdf5 and we have # to link with the high level HDF5 library options.extend( [ "--with-netcdf-incs={}".format( netcdfc.headers.cpp_flags + " " + netcdff.headers.cpp_flags ), "--with-netcdf-libs={}".format( netcdff.libs.ld_flags + " " + hdf5.libs.ld_flags ), ] ) else: options.extend( [f"--with-netcdf={netcdfc.prefix}", f"--with-netcdf-fortran={netcdff.prefix}"] ) if self.spec.satisfies("%fj"): oapp(f"FCFLAGS_MODDIR=-M{join_path(self.stage.source_path, 'src/mods')}") return options def check(self): """This method is called after the build phase if tests have been explicitly activated by user. """ make("check") # the tests directly execute abinit. thus failing with MPI # TODO: run tests in tests/ via the builtin runtests.py # requires Python with numpy, pyyaml, pandas if "~mpi" in self.spec: make("tests_in") def install(self, spec, prefix): make("install") if "+install-tests" in spec: install_tree("tests", spec.prefix.tests)