nwche: add v7.2.0 (#36193)
* removed env variables now default. added spec fftw3. removed obsolete version 7.0.0 * tweak NWCHEM_MODULES based on version
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@ -27,11 +27,6 @@ class Nwchem(Package):
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sha256="9bf913b811b97c8ed51bc5a02bf1c8e18456d0719c0a82b2e71223a596d945a7",
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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",
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)
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version(
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"7.0.0",
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sha256="e3c6510627345be596f4079047e5e7b59e6c20599798ecfe122e3527f8ad6eb0",
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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",
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)
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variant("openmp", default=False, description="Enables OpenMP support")
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variant("mpipr", default=False, description="Enables ARMCI with progress rank")
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@ -47,7 +42,7 @@ class Nwchem(Package):
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depends_on("mpi")
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depends_on("scalapack")
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depends_on("fftw-api")
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depends_on("python@3:3.9", type=("build", "link", "run"), when="@:7.0.2")
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depends_on("python@3", type=("build", "link", "run"))
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def install(self, spec, prefix):
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scalapack = spec["scalapack"].libs
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@ -64,21 +59,20 @@ def install(self, spec, prefix):
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"CC=%s" % os.path.basename(spack_cc),
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"FC=%s" % os.path.basename(spack_fc),
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"USE_MPI=y",
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"USE_BLAS=y",
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"USE_FFTW3=y",
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"PYTHONVERSION=%s" % spec["python"].version.up_to(2),
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"BLASOPT=%s" % ((lapack + blas).ld_flags),
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"BLAS_LIB=%s" % blas.ld_flags,
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"LAPACK_LIB=%s" % lapack.ld_flags,
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"SCALAPACK_LIB=%s" % scalapack.ld_flags,
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"FFTW3_LIB=%s" % fftw.ld_flags,
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"FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include),
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"NWCHEM_MODULES=all python",
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"NWCHEM_LONG_PATHS=Y", # by default NWCHEM_TOP is 64 char max
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"USE_NOIO=Y", # skip I/O algorithms
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"USE_NOFSCHECK=TRUE", # FSCHECK, caused problems like code crashes
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"MRCC_METHODS=y", # TCE extra module
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"IPCCSD=y", # TCE extra module
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"EACCSD=y", # TCE extra module
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]
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)
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if self.spec.satisfies("@7.2.0:"):
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args.extend(["NWCHEM_MODULES=all python gwmol"])
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else:
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args.extend(["NWCHEM_MODULES=all python"])
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# TODO: query if blas/lapack/scalapack uses 64bit Ints
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# A flag to distinguish between 32bit and 64bit integers in linear
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@ -104,6 +98,11 @@ def install(self, spec, prefix):
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if "+mpipr" in spec:
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args.extend(["ARMCI_NETWORK=MPI-PR"])
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if "+fftw3" in spec:
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args.extend(["USE_FFTW3=y"])
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args.extend(["FFTW3_LIB=%s" % fftw.ld_flags])
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args.extend(["FFTW3_INCLUDE={0}".format(spec["fftw-api"].prefix.include)])
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with working_dir("src"):
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make("nwchem_config", *args)
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if use_32_bit_lin_alg:
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