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Merge branch 'it4i-barbora'

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This commit is contained in:
Jakub Kropacek 2022-05-13 14:28:01 +02:00 committed by anselmicz
commit 95aae5ad97
2 changed files with 4 additions and 4 deletions
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2
q/QMCPACK/QMCPACK-3.14.0-foss-2021a-Python-3.9.5.eb
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@ -47,7 +47,7 @@ configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
#configopts += '-DQMC_COMPLEX=1' #configopts += '-DQMC_COMPLEX=1'
preinstallopts = [ preinstallopts = [
# ' ctest -j128 -V short -LE unstable || true && ' # run CMake tests in parallel # ' ctest -j128 -V short -LE unstable && ' # run CMake tests in parallel
' mkdir -p %(installdir)s/nexus && ', ' mkdir -p %(installdir)s/nexus && ',
' mkdir -p %(installdir)s/QMCTools && ', ' mkdir -p %(installdir)s/QMCTools && ',
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ', ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',

6
q/QMCPACK/QMCPACK-3.14.0-intel-2020b-Python-3.8.6.eb
View File

@ -23,7 +23,7 @@ toolchainopts = {'opt': True, 'usempi': True}
source_urls = ['https://github.com/QMCPACK/qmcpack/archive/'] source_urls = ['https://github.com/QMCPACK/qmcpack/archive/']
sources = ['v%(version)s.tar.gz'] sources = ['v%(version)s.tar.gz']
builddependencies = [('CMake', '3.20.1')] builddependencies = [('CMake', '3.20.1', '', True),]
# delete GCC from the module file - hack for compilation with intel toolchain # delete GCC from the module file - hack for compilation with intel toolchain
dependencies = [ dependencies = [
@ -35,7 +35,7 @@ dependencies = [
('SciPy-bundle', '2020.11'), ('SciPy-bundle', '2020.11'),
('FFTW', '3.3.8'), ('FFTW', '3.3.8'),
# ('PySCF', '2.0.1'), # does not work with intel toolchain # ('PySCF', '2.0.1'), # does not work with intel toolchain
('GCC', '8.3.0-2.32', '', True), # downgrade from 9.3.0 to compile 3.14.0 ('GCC', '9.3.0', '', True), # downgrade from 9.3.0 to compile 3.14.0
] ]
separate_build_dir = True separate_build_dir = True
@ -53,7 +53,7 @@ configopts += ' -DBUILD_AFQMC=ON ' # FCIQMC fails
#configopts += '-DQMC_COMPLEX=1' #configopts += '-DQMC_COMPLEX=1'
preinstallopts = [ preinstallopts = [
# ' ctest -j128 -V -R short -LE unstable && ' # run CMake tests in parallel ' ctest -j128 -V -R short -LE unstable && ' # run CMake tests in parallel
' mkdir -p %(installdir)s/nexus && ', ' mkdir -p %(installdir)s/nexus && ',
' mkdir -p %(installdir)s/QMCTools && ', ' mkdir -p %(installdir)s/QMCTools && ',
' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ', ' cp -r %(builddir)s/qmcpack-%(version)s/nexus %(installdir)s/ && ',