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nwche: add v7.2.0 (#36193)

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* removed env variables now default. added spec fftw3. removed obsolete version 7.0.0

* tweak NWCHEM_MODULES based on version
This commit is contained in:
Edoardo Aprà
2023-03-30 13:15:56 -07:00
committed by GitHub
parent e544bb6271
commit 33833a4f32
1 changed files with 13 additions and 14 deletions
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27
var/spack/repos/builtin/packages/nwchem/package.py
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@@ -27,11 +27,6 @@ class Nwchem(Package):
sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.0.2-release/nwchem-7.0.2-release.revision-b9985dfa-srconly.2020-10-12.tar.bz2",
)
version(
"7.0.0",
sha256="e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0",
url="https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision-2c9a1c7c-srconly.2020-02-26.tar.bz2",
)
variant("openmp", default=False, description="Enables OpenMP support")
variant("mpipr", default=False, description="Enables ARMCI with progress rank")
@@ -47,7 +42,7 @@ class Nwchem(Package):
depends_on("mpi")
depends_on("scalapack")
depends_on("fftw-api")
depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
depends_on("python@3", type=("build", "link", "run"))
def install(self, spec, prefix):
scalapack = spec["scalapack"].libs
@@ -64,21 +59,20 @@ def install(self, spec, prefix):
"CC=%s" % os.path.basename(spack_cc),
"FC=%s" % os.path.basename(spack_fc),
"USE_MPI=y",
"USE_BLAS=y",
"USE_FFTW3=y",
"PYTHONVERSION=%s" % spec["python"].version.up_to(2),
"BLASOPT=%s" % ((lapack + blas).ld_flags),
"BLAS_LIB=%s" % blas.ld_flags,
"LAPACK_LIB=%s" % lapack.ld_flags,
"SCALAPACK_LIB=%s" % scalapack.ld_flags,
"FFTW3_LIB=%s" % fftw.ld_flags,
"FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include),
"NWCHEM_MODULES=all python",
"NWCHEM_LONG_PATHS=Y", # by default NWCHEM_TOP is 64 char max
"USE_NOIO=Y", # skip I/O algorithms
"USE_NOFSCHECK=TRUE", # FSCHECK, caused problems like code crashes
"MRCC_METHODS=y", # TCE extra module
"IPCCSD=y", # TCE extra module
"EACCSD=y", # TCE extra module
]
)
if self.spec.satisfies("@7.2.0:"):
args.extend(["NWCHEM_MODULES=all python gwmol"])
else:
args.extend(["NWCHEM_MODULES=all python"])
# TODO: query if blas/lapack/scalapack uses 64bit Ints
# A flag to distinguish between 32bit and 64bit integers in linear
@@ -104,6 +98,11 @@ def install(self, spec, prefix):
if "+mpipr" in spec:
args.extend(["ARMCI_NETWORK=MPI-PR"])
if "+fftw3" in spec:
args.extend(["USE_FFTW3=y"])
args.extend(["FFTW3_LIB=%s" % fftw.ld_flags])
args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)])
with working_dir("src"):
make("nwchem_config", *args)
if use_32_bit_lin_alg: