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quantum espresso: fix OpenMP support (#23220)

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Martin Hilgeman 2021-04-30 08:17:01 +02:00 committed by GitHub
parent b2d92bbb9f
commit bb038c3b6c
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1 changed files with 11 additions and 1 deletions
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10
var/spack/repos/builtin/packages/quantum-espresso/package.py
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@ -209,6 +209,13 @@ class QuantumEspresso(Package):
patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5' patch_checksum = '72564c168231dd4a1279a74e76919af701d47cee9a851db6e205753004fe9bb5'
patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack') patch(patch_url, sha256=patch_checksum, when='@6.7+qmcpack')
# Need OpenMP threaded FFTW and BLAS libraries when configured
# with OpenMP support
conflicts('^fftw~openmp', when='+openmp')
conflicts('^amdfftw~openmp', when='+openmp')
conflicts('^openblas threads=none', when='+openmp')
conflicts('^openblas threads=pthreads', when='+openmp')
# 6.4.1 # 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_url = 'https://raw.githubusercontent.com/QMCPACK/qmcpack/develop/external_codes/quantum_espresso/add_pw2qmcpack_to_qe-6.4.1.diff'
patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2' patch_checksum = '57cb1b06ee2653a87c3acc0dd4f09032fcf6ce6b8cbb9677ae9ceeb6a78f85e2'
@ -347,6 +354,9 @@ def install(self, spec, prefix):
if '^fftw@3:' in spec: if '^fftw@3:' in spec:
fftw_prefix = spec['fftw'].prefix fftw_prefix = spec['fftw'].prefix
options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include)) options.append('FFTW_INCLUDE={0}'.format(fftw_prefix.include))
if '+openmp' in spec:
fftw_ld_flags = spec['fftw:openmp'].libs.ld_flags
else:
fftw_ld_flags = spec['fftw'].libs.ld_flags fftw_ld_flags = spec['fftw'].libs.ld_flags
options.append('FFT_LIBS={0}'.format(fftw_ld_flags)) options.append('FFT_LIBS={0}'.format(fftw_ld_flags))