diff --git a/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb b/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb index 615124c6..f56bde3f 100644 --- a/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb +++ b/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb @@ -6,7 +6,7 @@ name = 'ChronusQ' version = '20180802' 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.""" toolchain = {'name': 'intel', 'version': '2017a'} @@ -19,7 +19,6 @@ dependencies = [ ('HDF5', '1.8.17'), ('Boost', '1.63.0'), ('Eigen', '3.3.3', '', True), - ('libxc', '4.1.0'), ] builddependencies = [ @@ -33,7 +32,6 @@ prebuildopts = 'bin/buildlibint 28 && ' configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN " configopts += "-DBOOST_ROOT=$EBROOTBOOST " configopts += "-DBOOST_ROOT=$EBROOTHDF5 " -configopts += "-DOPENBLAS_TARGET=HASWELL " sanity_check_paths = { 'files': [],