Update elk to versions 8.8, 9.6, 10.2 (#48583)
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acastanedam
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@ -14,6 +14,9 @@ class Elk(MakefilePackage):
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license("LGPL-3.0-or-later")
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version("10.2.4", sha256="015e1d2a04a6c8335af2e5f5adaae143c6c0287f34772e069834a691bb15ac9d")
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version("9.6.8", sha256="d5b60406744a13be42a258a6efd9545ce38a7006d8e76e40e3770368e05c1dae")
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version("8.8.26", sha256="f0d397a0e2fd8b6f74bc9fccc03fae701bb348e3f08ca143d41757f5f6cf794a")
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version("8.3.22", sha256="1c31f09b7c09d6b24e775d4f0d5e1e8871f95a7656ee4ca21ac17dbe7ea16277")
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version("7.2.42", sha256="73f03776dbf9b2147bfcc5b7c062af5befa0944608f6fc4b6a1e590615400fc6")
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version("7.1.14", sha256="7c2ff30f4b1d72d5dc116de9d70761f2c206700c69d85dd82a17a5a6374453d2")
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@ -36,7 +39,7 @@ class Elk(MakefilePackage):
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# blis - use internal lapack and blas implementation from blis
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variant(
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"linalg",
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default="internal",
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default="generic",
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multi=False,
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description="Build with custom BLAS library",
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values=("internal", "generic", "openblas", "mkl", "blis"),
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@ -48,7 +51,7 @@ class Elk(MakefilePackage):
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# should be used with linalg=mkls
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variant(
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"fft",
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default="internal",
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default="fftw",
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multi=False,
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description="Build with custom FFT library",
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values=("internal", "fftw", "mkl"),
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@ -63,6 +66,11 @@ class Elk(MakefilePackage):
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conflicts("fft=mkl", when="linalg=openblas")
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conflicts("fft=mkl", when="linalg=blis")
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conflicts("linalg=internal", when="@8.6:", msg="Internal BLAS is not supported")
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conflicts("fft=internal", when="@8.6:", msg="Internal FFTW is not supported")
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conflicts("libxc@:6", when="@10:", msg="Versions >= 10 requires libxc >= 7")
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conflicts("libxc@7:", when="@:9", msg="Versions <=9 requires libxc =< 6")
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variant("mpi", default=True, description="Enable MPI parallelism")
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variant("openmp", default=True, description="Enable OpenMP support")
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variant("libxc", default=True, description="Link to Libxc functional library")
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@ -90,7 +98,9 @@ class Elk(MakefilePackage):
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depends_on("mkl", when="fft=mkl")
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depends_on("mpi@2:", when="+mpi")
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depends_on("libxc@5:", when="@7:+libxc")
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depends_on("libxc@7:", when="@10:+libxc")
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depends_on("libxc@6:", when="@:9+libxc")
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depends_on("libxc@5:", when="@:7+libxc")
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depends_on("libxc@:3", when="@:3+libxc")
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depends_on("wannier90", when="+w90")
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@ -98,6 +108,13 @@ class Elk(MakefilePackage):
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parallel = False
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def edit(self, spec, prefix):
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if spec.satisfies("@8.6:"):
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libxc_env_var_src = "SRC_LIBXC"
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libxc_env_var_lib = "LIB_LIBXC"
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else:
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libxc_env_var_src = "SRC_libxc"
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libxc_env_var_lib = "LIB_libxc"
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# Dictionary of configuration options with default values assigned
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config = {
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"MAKE": "make",
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@ -109,7 +126,7 @@ def edit(self, spec, prefix):
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"SRC_OBLAS": "oblas_stub.f90",
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"SRC_OMP": "omp_stub.f90",
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"SRC_BLIS": "blis_stub.f90",
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"SRC_libxc": "libxcifc_stub.f90",
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libxc_env_var_src: "libxcifc_stub.f90",
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"SRC_FFT": "zfftifc.f90",
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"SRC_W90S": "w90_stub.f90",
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"F90": spack_fc,
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@ -173,9 +190,14 @@ def edit(self, spec, prefix):
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elif spec.satisfies("fft=fftw"):
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config["LIB_FFT"] = spec["fftw"].libs.ld_flags
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config["SRC_FFT"] = "zfftifc_fftw.f90"
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if spec.satisfies("@8.6:"):
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config["LIB_FFT"] += " -lfftw3f"
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config["SRC_FFT"] += " cfftifc_fftw.f90"
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elif spec.satisfies("fft=mkl"):
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config["LIB_FFT"] = spec["mkl"].libs.ld_flags
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config["SRC_FFT"] = "mkl_dfti.f90 zfftifc_mkl.f90"
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if spec.satisfies("@8.6:"):
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config["SRC_FFT"] += " cfftifc_mkl.f90"
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cp = which("cp")
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mkl_prefix = spec["mkl"].prefix
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if spec.satisfies("^intel-mkl"):
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@ -185,21 +207,29 @@ def edit(self, spec, prefix):
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join_path(self.build_directory, "src"),
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)
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if spec.satisfies("@8.6:"):
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config["F90_LIB"] = " ".join([config["LIB_LPK"], config["LIB_FFT"]])
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del config["LIB_LPK"]
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del config["LIB_FFT"]
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# Define targets
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self.build_targets.append("elk")
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print(self.build_targets)
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# Libxc support
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if spec.satisfies("+libxc"):
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config["LIB_libxc"] = " ".join(
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[
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join_path(spec["libxc"].prefix.lib, "libxcf90.so"),
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join_path(spec["libxc"].prefix.lib, "libxc.so"),
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]
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)
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if self.spec.satisfies("@7:"):
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config["SRC_libxc"] = "libxcf90.f90 libxcifc.f90"
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if self.spec.satisfies("@10:"):
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config[libxc_env_var_lib] = join_path(spec["libxc"].prefix.lib, "libxcf03.so")
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else:
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config["SRC_libxc"] = "libxc_funcs.f90 libxc.f90 libxcifc.f90"
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config[libxc_env_var_lib] = join_path(spec["libxc"].prefix.lib, "libxcf90.so")
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_libxc_lib = join_path(spec["libxc"].prefix.lib, "libxc.so")
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config[libxc_env_var_lib] += f" {_libxc_lib}"
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if self.spec.satisfies("@10:"):
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config[libxc_env_var_src] = "libxcf03.f90 libxcifc.f90"
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elif self.spec.satisfies("@7:9"):
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config[libxc_env_var_src] = "libxcf90.f90 libxcifc.f90"
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else:
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config[libxc_env_var_src] = "libxc_funcs.f90 libxc.f90 libxcifc.f90"
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# Write configuration options to include file
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with open("make.inc", "w") as inc:
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@ -222,3 +252,9 @@ def install(self, spec, prefix):
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install_tree("examples", join_path(prefix, "examples"))
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install_tree("species", join_path(prefix, "species"))
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@on_package_attributes(run_tests=True)
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def check(self):
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with working_dir("{0}/tests".format(self.build_directory)):
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bash = which("bash")
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bash("./test.sh")
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