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QE April 2021 (#23049)

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Nichols A. Romero 2021-04-16 17:10:11 -05:00 committed by GitHub
parent 363fa4242d
commit d0a79fd80d
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1 changed files with 21 additions and 11 deletions
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var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -193,8 +193,8 @@ class QuantumEspresso(Package):
# NOTE: *SOME* third-party patches will require deactivation of
# upstream patches using `~patch` variant
# QMCPACK converter patches for QE 6.4.1, 6.4, and 6.3
conflicts('@:6.2,6.5:', when='+qmcpack',
# QMCPACK converter patches for QE 6.7, 6.4.1, 6.4, and 6.3
conflicts('@:6.2,6.5:6.6', when='+qmcpack',
msg='QMCPACK converter NOT available for this version of QE')
# Internal compiler error gcc8 and a64fx, I check only 6.5 and 6.6
@ -204,6 +204,11 @@ class QuantumEspresso(Package):
conflicts('@6.5:', when='+environ',
msg='6.4.x is the latest QE series supported by Environ')
# 6.7
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.7.0.diff'
patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack')
# 6.4.1
patch_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
@ -279,10 +284,6 @@ class QuantumEspresso(Package):
# extlibs_makefile updated to work with fujitsu compilers
patch('fj-fox.patch', when='+patch %fj')
# Spurious problems running in parallel the Makefile
# generated by the configure
parallel = False
def install(self, spec, prefix):
prefix_path = prefix.bin if '@:5.4.0' in spec else prefix
@ -376,8 +377,11 @@ def install(self, spec, prefix):
# BLAS_LIBS being set
# However, MKL is correctly picked up by qe-6.5 for BLAS and FFT if
# MKLROOT is set (which SPACK does automatically for ^mkl)
if not ('quantum-espresso@6.5' in spec and '^mkl' in spec):
if spec.satisfies('@:6.4'): # set even if MKL is selected
options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
else: # behavior changed at 6.5 and later
if not spec.satisfies('^mkl'):
options.append('BLAS_LIBS={0}'.format(lapack_blas.ld_flags))
if '+scalapack' in spec:
if '^mkl' in spec:
@ -451,10 +455,16 @@ def install(self, spec, prefix):
zlib_libs, format(spec['zlib'].libs.ld_flags), make_inc
)
if '+epw' in spec:
make('all', 'epw')
# QE 6.6 and later has parallel builds fixed
if spec.satisfies('@:6.5'):
parallel_build_on = False
else:
make('all')
parallel_build_on = True
if '+epw' in spec:
make('all', 'epw', parallel=parallel_build_on)
else:
make('all', parallel=parallel_build_on)
if '+environ' in spec:
addsonpatch = Executable('./install/addsonpatch.sh')
@ -467,7 +477,7 @@ def install(self, spec, prefix):
makedeps()
make('pw')
make('pw', parallel=parallel_build_on)
if 'platform=darwin' in spec:
mkdirp(prefix.bin)