zhangyiss/spack
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

abinit: update to use oneapi packages (#49301)

Browse Source 
Signed-off-by: Massimiliano Culpo <massimiliano.culpo@gmail.com>
This commit is contained in:
Massimiliano Culpo 2025-03-05 19:44:01 +01:00 committed by GitHub
parent 32760e2885
commit b58a52b6ce
No known key found for this signature in database
GPG Key ID: B5690EEEBB952194
1 changed files with 20 additions and 21 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

41
var/spack/repos/builtin/packages/abinit/package.py
View File

@ -28,6 +28,7 @@ class Abinit(AutotoolsPackage):
license("Apache-2.0")
maintainers("downloadico")
version("10.2.7", sha256="e0e1049b01b4ebaec29be632cd554caeccb4b2a8acf2e148c8ac505e6b226dc1")
version("10.0.9", sha256="17650580295e07895f6c3c4b1f3f0fe0e0f3fea9bab5fd8ce7035b16a62f8e5e")
version("10.0.7", sha256="a9fc044b33861b7defd50fafd19a73eb6f225e18ae30b23bc731d9c8009c881c")
version("9.10.5", sha256="a9e0f0e058baa6088ea93d26ada369ccf0fe52dc9d4a865b1c38c20620148cd5")
@ -76,13 +77,22 @@ class Abinit(AutotoolsPackage):
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")
with when("+mpi"):
depends_on("netcdf-c+mpi")
depends_on("hdf5+mpi")
depends_on("wannier90+shared", when="+wannier90")
with when("~mpi"):
depends_on("netcdf-c~mpi")
depends_on("hdf5~mpi")
# Cannot ask for +scalapack if it does not depend on MPI
conflicts("+scalapack")
# Cannot ask for +wannier90 if it does not depend on MPI
conflicts("+wannier90")
# constrain version of hdf5
depends_on("hdf5@:1.8", when="@9:")
depends_on("wannier90+shared", when="+wannier90+mpi")
# constrain libxc version
depends_on("libxc")
@ -93,15 +103,8 @@ class Abinit(AutotoolsPackage):
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")
requires("^[virtuals=fftw-api] intel-oneapi-mkl", when="^[virtuals=lapack] intel-oneapi-mkl")
requires("^[virtuals=lapack] intel-oneapi-mkl", when="^[virtuals=fftw-api] intel-oneapi-mkl")
# libxml2 needs version 9 and above
conflicts("+libxml2", when="@:8")
@ -115,10 +118,8 @@ class Abinit(AutotoolsPackage):
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)
with when("+openmp"):
requires("^intel-oneapi-mkl threads=openmp", when="^[virtuals=lapack] intel-oneapi-mkl")
conflicts(
"+openmp", when="^fujitsu-ssl2 ~parallel", msg="Need to request fujitsu-ssl2 +parallel"
@ -139,9 +140,7 @@ class Abinit(AutotoolsPackage):
def configure_args(self):
spec = self.spec
options = []
options += self.with_or_without("libxml2")
options = self.with_or_without("libxml2")
oapp = options.append
if spec.satisfies("@:8"):