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| author | Fabien Bruneval <bruneval@users.noreply.github.com> | 2024-05-17 14:56:05 +0200 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2024-05-17 06:56:05 -0600 |
| commit | 51e9f37252bc8da0f7e59b4759601492855cae07 (patch) | |
| tree | d935104c0d6c856862a78428e25f6b073332fe2d | |
| parent | 453900c88413a075d44e0e1df14a3a06377a1465 (diff) | |
| download | spack-51e9f37252bc8da0f7e59b4759601492855cae07.tar.gz spack-51e9f37252bc8da0f7e59b4759601492855cae07.tar.bz2 spack-51e9f37252bc8da0f7e59b4759601492855cae07.tar.xz spack-51e9f37252bc8da0f7e59b4759601492855cae07.zip | |
MOLGW: add v3.3 (#44241)
Co-authored-by: Fabien Bruneval <fabien.bruneval@.cea.fr>
| -rw-r--r-- | var/spack/repos/builtin/packages/molgw/package.py | 21 |
1 files changed, 15 insertions, 6 deletions
diff --git a/var/spack/repos/builtin/packages/molgw/package.py b/var/spack/repos/builtin/packages/molgw/package.py index 6f07ecea21..384838debc 100644 --- a/var/spack/repos/builtin/packages/molgw/package.py +++ b/var/spack/repos/builtin/packages/molgw/package.py @@ -18,14 +18,15 @@ class Molgw(MakefilePackage): MOLGW employs standard Gaussian basis set. """ - homepage = "https://github.com/bruneval/molgw" - url = "https://github.com/bruneval/molgw/archive/v3.2.tar.gz" - git = "https://github.com/bruneval/molgw.git" + homepage = "https://github.com/molgw/molgw" + url = "https://github.com/molgw/molgw/archive/v3.3.tar.gz" + git = "https://github.com/molgw/molgw.git" maintainers("bruneval") license("GPL-3.0-only") + version("3.3", sha256="ff1c8eb736049e52608d4554a2d435ee9d15e47c4a9934d41712962748929e81") version("3.2", sha256="a3f9a99db52d95ce03bc3636b5999e6d92b503ec2f4afca33d030480c3e10242") variant("openmp", default=False, description="Build with OpenMP support") @@ -50,7 +51,7 @@ class Molgw(MakefilePackage): def _get_mkl_ld_flags(self, spec): mklroot = str(getenv("MKLROOT")) - command = [mklroot + "/bin/intel64/mkl_link_tool", "-libs", "--quiet"] + command = [mklroot + "/bin/mkl_link_tool", "-libs", "--quiet"] if "+openmp" not in spec: command.extend(["--parallel=no"]) @@ -82,7 +83,11 @@ class Molgw(MakefilePackage): flags["PREFIX"] = prefix # Set LAPACK and SCALAPACK - if spec["lapack"].name not in INTEL_MATH_LIBRARIES: + if ( + spec["scalapack"].name in INTEL_MATH_LIBRARIES + or spec["lapack"].name in INTEL_MATH_LIBRARIES + or spec["blas"].name in INTEL_MATH_LIBRARIES + ): flags["LAPACK"] = self._get_mkl_ld_flags(spec) else: flags["LAPACK"] = spec["lapack"].libs.ld_flags + " " + spec["blas"].libs.ld_flags @@ -109,7 +114,11 @@ class Molgw(MakefilePackage): if "+scalapack" in spec: flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_SCALAPACK -DHAVE_MPI " - if spec["lapack"].name in INTEL_MATH_LIBRARIES: + if ( + spec["lapack"].name in INTEL_MATH_LIBRARIES + or spec["scalapack"].name in INTEL_MATH_LIBRARIES + or spec["blas"].name in INTEL_MATH_LIBRARIES + ): flags["CPPFLAGS"] = flags.get("CPPFLAGS", "") + " -DHAVE_MKL " # Write configuration file |