From 5c2f8a15ecb36232e4ff5bb23768de05fcb1ebe7 Mon Sep 17 00:00:00 2001
From: Josef <josef.hrabal@vsb.cz>
Date: Fri, 19 Oct 2018 12:07:26 +0200
Subject: [PATCH] new file:
c/ChronusQ/ChronusQ-20180802-intel-2017a.eb
---
c/ChronusQ/ChronusQ-20180802-intel-2017a.eb | 43 +++++++++++++++++++++
1 file changed, 43 insertions(+)
create mode 100644 c/ChronusQ/ChronusQ-20180802-intel-2017a.eb
diff --git a/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb b/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb
new file mode 100644
index 00000000..615124c6
--- /dev/null
+++ b/c/ChronusQ/ChronusQ-20180802-intel-2017a.eb
@@ -0,0 +1,43 @@
+# IT4Innovations 2018
+
+easyblock = 'CMakeMake'
+
+name = 'ChronusQ'
+version = '20180802'
+
+homepage = 'https://github.com/liresearchgroup/chronusq_public'
+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'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/liresearchgroup/chronusq_public/archive/']
+sources = ['d32ed9493bc53da4e6e5122105c221d5f4dc8b93.zip']
+
+dependencies = [
+ ('HDF5', '1.8.17'),
+ ('Boost', '1.63.0'),
+ ('Eigen', '3.3.3', '', True),
+ ('libxc', '4.1.0'),
+]
+
+builddependencies = [
+ ('CMake', '3.9.0', '', True),
+]
+
+maxparallel = 1
+
+prebuildopts = 'bin/buildlibint 28 && '
+
+configopts = "-DEIGEN3_ROOT=$EBROOTEIGEN "
+configopts += "-DBOOST_ROOT=$EBROOTBOOST "
+configopts += "-DBOOST_ROOT=$EBROOTHDF5 "
+configopts += "-DOPENBLAS_TARGET=HASWELL "
+
+sanity_check_paths = {
+ 'files': [],
+ 'dirs': ['bin']
+}
+
+moduleclass = 'chem'