mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
Add local Spack recipe for SIRIUS v7.7.0
This commit is contained in:
Matthias Krack
parent
9ae0441d1a
commit
deb7329d2b
3 changed files with 331 additions and 0 deletions
13
tools/spack/cp2k/packages/sirius/fj.patch
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13
tools/spack/cp2k/packages/sirius/fj.patch
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@ -0,0 +1,13 @@
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diff --git a/src/hamiltonian/hamiltonian.cpp b/src/hamiltonian/hamiltonian.cpp
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index 54a91df..ea66ecf 100644
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--- a/src/hamiltonian/hamiltonian.cpp
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+++ b/src/hamiltonian/hamiltonian.cpp
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@@ -74,7 +74,7 @@ Hamiltonian0<T>::Hamiltonian0(Potential& potential__, bool precompute_lapw__)
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for (int j1 = 0; j1 <= j2; j1++) {
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int lm1 = type.indexb(j1).lm;
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int idxrf1 = type.indexb(j1).idxrf;
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- hmt_[ia](j1, j2) = atom.radial_integrals_sum_L3<spin_block_t::nm>(idxrf1, idxrf2,
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+ hmt_[ia](j1, j2) = atom.template radial_integrals_sum_L3<spin_block_t::nm>(idxrf1, idxrf2,
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type.gaunt_coefs().gaunt_vector(lm1, lm2));
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hmt_[ia](j2, j1) = std::conj(hmt_[ia](j1, j2));
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}
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16
tools/spack/cp2k/packages/sirius/libxc7.patch
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16
tools/spack/cp2k/packages/sirius/libxc7.patch
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@ -0,0 +1,16 @@
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--- a/src/potential/xc_functional_base.hpp
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+++ b/src/potential/xc_functional_base.hpp
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@@ -15,6 +15,13 @@
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#define __XC_FUNCTIONAL_BASE_HPP__
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#include <xc.h>
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+
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+/* libxc >= 7 split the functional definition in a different file from xc.h */
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+
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+#if (XC_MAJOR_VERSION >= 7)
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+#include <xc_funcs.h>
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+#endif
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+
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#include <string.h>
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#include <memory>
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#include <map>
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302
tools/spack/cp2k/packages/sirius/package.py
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302
tools/spack/cp2k/packages/sirius/package.py
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@ -0,0 +1,302 @@
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# Copyright Spack Project Developers. See 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 Sirius(CMakePackage, CudaPackage, ROCmPackage):
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"""Domain specific library for electronic structure calculations"""
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homepage = "https://github.com/electronic-structure/SIRIUS"
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url = "https://github.com/electronic-structure/SIRIUS/archive/v6.1.5.tar.gz"
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list_url = "https://github.com/electronic-structure/SIRIUS/releases"
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git = "https://github.com/electronic-structure/SIRIUS.git"
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maintainers("simonpintarelli", "haampie", "dev-zero", "AdhocMan", "toxa81", "RMeli")
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license("BSD-2-Clause")
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version("develop", branch="develop")
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version("master", branch="master")
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version("7.7.0", sha256="be0bdc76db9eb8afdcb950f0ccaf7535b8e85d72a4232dc92246f54fa68d9d7b")
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version("7.6.2", sha256="1ba92942aa39b49771677cc8bf1c94a0b4350eb45bf3009318a6c2350b46a276")
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version("7.6.1", sha256="16a114dc17e28697750585820e69718a96e6929f88406d266c75cf9a7cdbdaaa")
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version("7.6.0", sha256="e424206fecb35bb2082b5c87f0865a9536040e984b88b041e6f7d531f8a65b20")
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version("7.5.2", sha256="9ae01935578532c84f1d0d673dbbcdd490e26be22efa6c4acf7129f9dc1a0c60")
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version("7.5.1", sha256="aadfa7976e90a109aeb1677042454388a8d1a50d75834d59c86c8aef06bc12e4")
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version("7.5.0", sha256="c583f88ffc02e9acac24e786bc35c7c32066882d2f70a1e0c14b5780b510365d")
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version("7.4.3", sha256="015679a60a39fa750c5d1bd8fb1ce73945524bef561270d8a171ea2fd4687fec")
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version("7.4.0", sha256="f9360a695a1e786d8cb9d6702c82dd95144a530c4fa7e8115791c7d1e92b020b")
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version("7.3.2", sha256="a256508de6b344345c295ad8642dbb260c4753cd87cc3dd192605c33542955d7")
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version("7.3.1", sha256="8bf9848b8ebf0b43797fd359adf8c84f00822de4eb677e3049f22baa72735e98")
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version("7.3.0", sha256="69b5cf356adbe181be6c919032859c4e0160901ff42a885d7e7ea0f38cc772e2")
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variant("shared", default=True, description="Build shared libraries")
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variant("openmp", default=True, description="Build with OpenMP support")
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variant("fortran", default=False, description="Build Fortran bindings")
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variant("python", default=False, description="Build Python bindings")
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variant("memory_pool", default=True, description="Build with memory pool")
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variant("elpa", default=False, description="Use ELPA")
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variant("dlaf", default=False, when="@7.5.0:", description="Use DLA-Future")
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variant("vdwxc", default=False, description="Enable libvdwxc support")
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variant("scalapack", default=False, description="Enable scalapack support")
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variant("magma", default=False, description="Enable MAGMA support")
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variant("nlcglib", default=False, description="Enable robust wave function optimization")
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variant("wannier90", default=False, description="Enable Wannier90 library")
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variant(
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"build_type",
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default="Release",
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description="CMake build type",
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values=("Debug", "Release", "RelWithDebInfo"),
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)
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variant("apps", default=True, description="Build applications")
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variant("tests", default=False, description="Build tests")
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variant("single_precision", default=False, description="Use single precision arithmetics")
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variant(
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"profiler", default=True, description="Use internal profiler to measure execution time"
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)
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variant("nvtx", default=False, description="Use NVTX profiler")
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with when("@7.6:"):
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variant(
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"pugixml",
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default=False,
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description="Enable direct reading of UPF v2 pseudopotentials",
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)
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conflicts("+tests~pugixml")
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depends_on("pugixml", when="+pugixml")
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depends_on("cxx", type="build")
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depends_on("c", type="build")
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depends_on("fortran", type="build")
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depends_on("cmake@3.23:", type="build")
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depends_on("mpi")
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depends_on("gsl")
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depends_on("blas")
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depends_on("lapack")
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depends_on("fftw-api@3")
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depends_on("libxc@3.0.0:")
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depends_on("libxc@4.0.0:", when="@7.2.0:")
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depends_on("libxc@:7", when="@:7.5")
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depends_on("spglib")
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depends_on("hdf5+hl")
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depends_on("pkgconfig", type="build")
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# Python module
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depends_on("python", when="+python", type=("build", "run"))
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depends_on("python", when="@:6", type=("build", "run"))
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depends_on("py-numpy", when="+python", type=("build", "run"))
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depends_on("py-scipy", when="+python", type=("build", "run"))
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depends_on("py-h5py", when="+python", type=("build", "run"))
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depends_on("py-mpi4py", when="+python", type=("build", "run"))
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depends_on("py-pyyaml", when="+python", type=("build", "run"))
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depends_on("py-mpi4py", when="+python", type=("build", "run"))
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depends_on("py-voluptuous", when="+python", type=("build", "run"))
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depends_on("py-pybind11", when="+python", type=("build", "run"))
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extends("python", when="+python")
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depends_on("magma", when="+magma")
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with when("@7.0.1:"):
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depends_on("spfft@0.9.13:")
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depends_on("spfft+single_precision", when="+single_precision")
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depends_on("spfft+cuda", when="+cuda")
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depends_on("spfft+rocm", when="+rocm")
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depends_on("spfft+openmp", when="+openmp")
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with when("@7.0.2:"):
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depends_on("spla@1.1.0:")
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depends_on("spla+cuda", when="+cuda")
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depends_on("spla+rocm", when="+rocm")
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# spla removed the openmp option in 1.6.0
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conflicts("^spla@:1.5~openmp", when="+openmp")
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patch("libxc7.patch", when="@7.6.0:7.6.1")
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patch(
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"https://github.com/electronic-structure/SIRIUS/commit/dd07010f7b49f31b7e3bb1b4e47f3d9ac3a0c0b4.patch?full_index=1",
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sha256="dd680f8c47a0fc29097cae5cd1e72dfdbcf95f93089f73fb3f2fe9e750125d6f",
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when="@7.6.0:7.6.1 +pugixml",
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)
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depends_on("nlcglib", when="+nlcglib")
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depends_on("nlcglib+rocm", when="+nlcglib+rocm")
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depends_on("nlcglib+cuda", when="+nlcglib+cuda")
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depends_on("libvdwxc@0.3.0:+mpi", when="+vdwxc")
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depends_on("scalapack", when="+scalapack")
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with when("+dlaf"):
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depends_on("dla-future@0.3.0:")
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depends_on("dla-future +scalapack", when="+scalapack")
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depends_on("dla-future +cuda", when="+cuda")
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depends_on("dla-future +rocm", when="+rocm")
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conflicts("^pika@:0.22.1", when="+cuda")
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conflicts("^pika@:0.22.1", when="+rocm")
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depends_on("rocblas", when="+rocm")
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depends_on("rocsolver", when="@7.5.0: +rocm")
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# FindHIP cmake script only works for < 4.1, but HIP 4.1 is not provided by spack anymore
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conflicts("+rocm", when="@:7.2.0")
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conflicts("^libxc@5.0.0") # known to produce incorrect results
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conflicts("+single_precision", when="@:7.2.4")
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conflicts("+scalapack", when="^cray-libsci")
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# Propagate openmp to blas
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depends_on("openblas threads=openmp", when="+openmp ^[virtuals=blas,lapack] openblas")
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depends_on("amdblis threads=openmp", when="+openmp ^[virtuals=blas] amdblis")
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depends_on("blis threads=openmp", when="+openmp ^[virtuals=blas] blis")
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depends_on(
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"intel-oneapi-mkl threads=openmp",
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when="+openmp ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl",
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)
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depends_on(
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"intel-oneapi-mkl+cluster",
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when="+scalapack ^[virtuals=blas,lapack,fftw-api] intel-oneapi-mkl",
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)
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# MKLConfig.cmake introduced in 2021.3
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conflicts("intel-oneapi-mkl@:2021.2", when="^intel-oneapi-mkl")
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depends_on("wannier90", when="@7.5.0: +wannier90")
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depends_on("wannier90+shared", when="@7.5.0: +wannier90+shared")
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depends_on("elpa+openmp", when="+elpa+openmp")
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depends_on("elpa~openmp", when="+elpa~openmp")
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depends_on("eigen@3.4.0:", when="@7.3.2: +tests")
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depends_on("costa+shared", when="@7.3.2:")
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with when("@7.5: +memory_pool"):
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depends_on("umpire~cuda~rocm", when="~cuda~rocm")
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depends_on("umpire+cuda~device_alloc", when="+cuda")
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depends_on("umpire+rocm~device_alloc", when="+rocm")
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patch("fj.patch", when="@7.3.2: %fj")
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def cmake_args(self):
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spec = self.spec
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cm_label = ""
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if "@7.5:" in spec:
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cm_label = "SIRIUS_"
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args = [
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self.define_from_variant(cm_label + "USE_OPENMP", "openmp"),
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self.define_from_variant(cm_label + "USE_ELPA", "elpa"),
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self.define_from_variant(cm_label + "USE_MAGMA", "magma"),
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self.define_from_variant(cm_label + "USE_NLCGLIB", "nlcglib"),
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self.define_from_variant(cm_label + "USE_VDWXC", "vdwxc"),
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self.define_from_variant(cm_label + "USE_MEMORY_POOL", "memory_pool"),
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self.define_from_variant(cm_label + "USE_SCALAPACK", "scalapack"),
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self.define_from_variant(cm_label + "USE_DLAF", "dlaf"),
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self.define_from_variant(cm_label + "CREATE_FORTRAN_BINDINGS", "fortran"),
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self.define_from_variant(cm_label + "CREATE_PYTHON_MODULE", "python"),
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self.define_from_variant(cm_label + "USE_CUDA", "cuda"),
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self.define_from_variant(cm_label + "USE_ROCM", "rocm"),
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self.define_from_variant(cm_label + "BUILD_APPS", "apps"),
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self.define_from_variant(cm_label + "USE_FP32", "single_precision"),
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self.define_from_variant(cm_label + "USE_PROFILER", "profiler"),
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self.define_from_variant(cm_label + "USE_NVTX", "nvtx"),
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self.define_from_variant(cm_label + "USE_WANNIER90", "wannier90"),
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self.define_from_variant(cm_label + "USE_PUGIXML", "pugixml"),
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self.define_from_variant("BUILD_SHARED_LIBS", "shared"),
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self.define_from_variant("BUILD_TESTING", "tests"),
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]
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lapack = spec["lapack"]
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blas = spec["blas"]
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args.extend(
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[
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self.define("LAPACK_FOUND", "true"),
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self.define("LAPACK_LIBRARIES", lapack.libs.joined(";")),
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self.define("BLAS_FOUND", "true"),
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self.define("BLAS_LIBRARIES", blas.libs.joined(";")),
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]
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)
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if "+scalapack" in spec and "^cray-libsci" not in spec:
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args.extend(
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[
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self.define(cm_label + "SCALAPACK_FOUND", "true"),
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self.define(
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cm_label + "SCALAPACK_INCLUDE_DIRS", spec["scalapack"].prefix.include
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),
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self.define(
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cm_label + "SCALAPACK_LIBRARIES", spec["scalapack"].libs.joined(";")
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),
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]
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)
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if "^cray-libsci" in spec:
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args.append(self.define(cm_label + "USE_CRAY_LIBSCI", "ON"))
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if spec.satisfies("^[virtuals=blas] intel-oneapi-mkl"):
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args.append(self.define(cm_label + "USE_MKL", "ON"))
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if spec.satisfies("@7.6.0:"):
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mkl_mapper = {
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"threading": {
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"none": "sequential",
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"openmp": "gnu_thread",
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"tbb": "tbb_thread",
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},
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"mpi": {
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"intel-oneapi-mpi": "intelmpi",
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"mpich": "mpich",
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"openmpi": "openmpi",
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},
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}
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mkl_threads = mkl_mapper["threading"][
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spec["intel-oneapi-mkl"].variants["threads"].value
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]
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mpi_provider = spec["mpi"].name
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if mpi_provider in ["mpich", "cray-mpich", "mvapich", "mvapich2"]:
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mkl_mpi = mkl_mapper["mpi"]["mpich"]
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else:
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mkl_mpi = mkl_mapper["mpi"][mpi_provider]
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args.extend(
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[
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self.define("MKL_INTERFACE", "lp64"),
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self.define("MKL_THREADING", mkl_threads),
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self.define("MKL_MPI", mkl_mpi),
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]
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)
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if "+scalapack" in self.spec:
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# options provided by `MKLConfig.cmake`
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args.extend(
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[self.define("ENABLE_BLACS", "On"), self.define("ENABLE_SCALAPACK", "On")]
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)
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if "+elpa" in spec:
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elpa_incdir = os.path.join(spec["elpa"].headers.directories[0], "elpa")
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args.append(self.define(cm_label + "ELPA_INCLUDE_DIR", elpa_incdir))
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if "+cuda" in spec:
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cuda_arch = spec.variants["cuda_arch"].value
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if cuda_arch[0] != "none":
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# Make SIRIUS handle it
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if "@:7.4.3" in spec:
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args.append(self.define("CMAKE_CUDA_ARCH", ";".join(cuda_arch)))
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else:
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args.append(self.define("CMAKE_CUDA_ARCHITECTURES", ";".join(cuda_arch)))
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if "+rocm" in spec:
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archs = ",".join(self.spec.variants["amdgpu_target"].value)
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args.extend([self.define("CMAKE_HIP_ARCHITECTURES", archs)])
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return args
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