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| author | Edoardo Aprà <edoardo.apra@gmail.com> | 2023-03-30 13:15:56 -0700 |
|---|---|---|
| committer | GitHub <noreply@github.com> | 2023-03-30 22:15:56 +0200 |
| commit | 33833a4f32eb5f6ba013001613c6216f59db8f48 (patch) | |
| tree | 24558e9abc73d958e32675f4ec8f0d191043f2fa /var | |
| parent | e544bb6271163dfcf1e781024bd4a48c061c4084 (diff) | |
| download | spack-33833a4f32eb5f6ba013001613c6216f59db8f48.tar.gz spack-33833a4f32eb5f6ba013001613c6216f59db8f48.tar.bz2 spack-33833a4f32eb5f6ba013001613c6216f59db8f48.tar.xz spack-33833a4f32eb5f6ba013001613c6216f59db8f48.zip | |
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
Diffstat (limited to 'var')
| -rw-r--r-- | var/spack/repos/builtin/packages/nwchem/package.py | 27 |
1 files changed, 13 insertions, 14 deletions
diff --git a/var/spack/repos/builtin/packages/nwchem/package.py b/var/spack/repos/builtin/packages/nwchem/package.py index 549010c69f..c90a90b031 100644 --- a/var/spack/repos/builtin/packages/nwchem/package.py +++ b/var/spack/repos/builtin/packages/nwchem/package.py @@ -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 @@ class Nwchem(Package): "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 @@ class Nwchem(Package): 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: |