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modified: c/ChronusQ/ChronusQ-20180802-intel-2017a.eb

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Josef 2018-10-22 11:04:12 +02:00
parent 6b9c21cd1c
commit 7dbd974775
1 changed files with 1 additions and 3 deletions
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c/ChronusQ/ChronusQ-20180802-intel-2017a.eb
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@ -6,7 +6,7 @@ name = 'ChronusQ'
version = '20180802' version = '20180802'
homepage = 'https://github.com/liresearchgroup/chronusq_public' homepage = 'https://github.com/liresearchgroup/chronusq_public'
description = """ChronusQ is a high-performance computational chemistry software package description = """ChronusQ is a high-performance computational chemistry software package
with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods.""" with a strong emphasis on explicitly time-dependent and post-SCF quantum mechanical methods."""
toolchain = {'name': 'intel', 'version': '2017a'} toolchain = {'name': 'intel', 'version': '2017a'}
@ -19,7 +19,6 @@ dependencies = [
('HDF5', '1.8.17'), ('HDF5', '1.8.17'),
('Boost', '1.63.0'), ('Boost', '1.63.0'),
('Eigen', '3.3.3', '', True), ('Eigen', '3.3.3', '', True),
('libxc', '4.1.0'),
] ]
builddependencies = [ builddependencies = [
@ -33,7 +32,6 @@ prebuildopts = 'bin/buildlibint 28 && '
configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN " configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
configopts += "-DBOOST_ROOT=$EBROOTBOOST " configopts += "-DBOOST_ROOT=$EBROOTBOOST "
configopts += "-DBOOST_ROOT=$EBROOTHDF5 " configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
configopts += "-DOPENBLAS_TARGET=HASWELL "
sanity_check_paths = { sanity_check_paths = {
'files': [], 'files': [],