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qmcpack: new package (#4907)

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This adds QMCPACK along with patches to Quantum Espresso for using Quantum Espresso in QMCPACK workflows.
This commit is contained in:
William Scullin
2017-10-06 15:51:18 -05:00
committed by Todd Gamblin
parent d05f98d405
commit 3d8d3e8882
3 changed files with 253 additions and 8 deletions
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23
var/spack/repos/builtin/packages/intel-mkl/package.py
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@@ -180,11 +180,15 @@ def scalapack_libs(self):
def setup_dependent_environment(self, spack_env, run_env, dependent_spec):
# set up MKLROOT for everyone using MKL package
mkl_root = self.prefix.mkl.lib if sys.platform == 'darwin' else \
self.prefix.compilers_and_libraries.linux.mkl.lib.intel64
if sys.platform == 'darwin':
mkl_lib = self.prefix.mkl.lib
mkl_root = self.prefix.mkl
else:
mkl_lib = self.prefix.compilers_and_libraries.linux.mkl.lib.intel64
mkl_root = self.prefix.compilers_and_libraries.linux.mkl
spack_env.set('MKLROOT', self.prefix)
spack_env.append_path('SPACK_COMPILER_EXTRA_RPATHS', mkl_root)
spack_env.set('MKLROOT', mkl_root)
spack_env.append_path('SPACK_COMPILER_EXTRA_RPATHS', mkl_lib)
def setup_environment(self, spack_env, run_env):
"""Adds environment variables to the generated module file.
@@ -205,6 +209,11 @@ def setup_environment(self, spack_env, run_env):
# this problem.
mklvars = os.path.join(self.prefix.mkl.bin, 'mklvars.sh')
if os.path.isfile(mklvars):
run_env.extend(EnvironmentModifications.from_sourcing_file(
mklvars, 'intel64'))
if sys.platform == 'darwin':
if os.path.isfile(mklvars):
run_env.extend(EnvironmentModifications.from_sourcing_file(
mklvars))
else:
if os.path.isfile(mklvars):
run_env.extend(EnvironmentModifications.from_sourcing_file(
mklvars, 'intel64'))