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namd: add oneapi support (#36139)

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Robert Cohn 2023-04-03 10:39:09 -04:00 committed by GitHub
parent 5e33f6bbc5
commit 4c3edac454
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GPG key ID: 4AEE18F83AFDEB23
1 changed files with 11 additions and 2 deletions
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13
var/spack/repos/builtin/packages/namd/package.py
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@ -23,6 +23,10 @@ class Namd(MakefilePackage, CudaPackage):
version("master", branch="master") version("master", branch="master")
version("2.15a1", branch="master", tag="release-2-15-alpha-1") version("2.15a1", branch="master", tag="release-2-15-alpha-1")
# Same as above, but lets you use a local file instead of git
version(
"2.15a1.manual", sha256="474006e98e32dddae59616b3b75f13a2bb149deaf7a0d617ce7fb9fd5a56a33a"
)
version( version(
"2.14", "2.14",
sha256="34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235", sha256="34044d85d9b4ae61650ccdba5cda4794088c3a9075932392dd0752ef8c049235",
@ -62,7 +66,7 @@ class Namd(MakefilePackage, CudaPackage):
depends_on("amdfftw", when="fftw=amdfftw") depends_on("amdfftw", when="fftw=amdfftw")
depends_on("intel-mkl", when="fftw=mkl") depends_on("mkl", when="fftw=mkl")
depends_on("tcl", when="interface=tcl") depends_on("tcl", when="interface=tcl")
@ -87,7 +91,12 @@ def _append_option(self, opts, lib):
if lib != "python": if lib != "python":
self._copy_arch_file(lib) self._copy_arch_file(lib)
spec = self.spec spec = self.spec
opts.extend(["--with-{0}".format(lib), "--{0}-prefix".format(lib), spec[lib].prefix]) lib_prefix = (
spec[lib].package.component_prefix
if spec[lib].name == "intel-oneapi-mkl"
else spec[lib].prefix
)
opts.extend(["--with-{0}".format(lib), "--{0}-prefix".format(lib), lib_prefix])
@property @property
def arch(self): def arch(self):