From 1c0978a79019a4d95238d4515a3b130a54a71258 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Luk=C3=A1=C5=A1=20Krup=C4=8D=C3=ADk?= <lukas.krupcik@vsb.cz>
Date: Mon, 24 Jul 2017 12:22:12 +0200
Subject: [PATCH] 	new file:   o/ORCA/ORCA-4_0_1-linux_x86-64.eb 
 modified:   t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb

---
 o/ORCA/ORCA-4_0_1-linux_x86-64.eb             | 39 +++++++++++++++++++
 ...-12.10.1-intel-2017a-Python-2.7.11-test.eb |  2 +-
 2 files changed, 40 insertions(+), 1 deletion(-)
 create mode 100644 o/ORCA/ORCA-4_0_1-linux_x86-64.eb

diff --git a/o/ORCA/ORCA-4_0_1-linux_x86-64.eb b/o/ORCA/ORCA-4_0_1-linux_x86-64.eb
new file mode 100644
index 00000000..02cfa619
--- /dev/null
+++ b/o/ORCA/ORCA-4_0_1-linux_x86-64.eb
@@ -0,0 +1,39 @@
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4_0_1-linux_x86-64'
+
+homepage = 'http://cec.mpg.de/forum/'
+description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
+ with specific emphasis on spectroscopic properties of open-shell molecules.
+  It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
+ and multireference correlated ab initio methods.
+ It can also treat environmental and relativistic effects."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+sources = ['%%(namelower)s_%s_%s.tar.xz' % (version.split('-')[0], '-'.join(version.split('-')[1:]))]
+
+# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
+dependencies = [
+    ('OpenMPI', '2.1.0', '-GCC-6.3.0-2.27')
+]
+
+sanity_check_paths = {
+    'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cleanup', 'cpscf',
+                                             'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
+                                             'rocis', 'scf', 'scfgrad', 'soc']
+              for y in ["", "_mpi"]] +
+    ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
+                             'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
+                                      'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
+                                      'pltvib', 'pop', 'rel', 'vib', 'vpot']], 
+    'dirs': [],
+}
+
+modextravars = {
+    "SLURM_CPU_BIND" : "none",
+    "RSH_COMMAND"    : "ssh -x",
+}
+
+moduleclass = 'chem'
diff --git a/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb b/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb
index 11ee530a..592c8e42 100644
--- a/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb
+++ b/t/Trilinos/Trilinos-12.10.1-intel-2017a-Python-2.7.11-test.eb
@@ -38,6 +38,6 @@ dependencies = [
 prebuildopts = 'for NAME in `find -name link.txt`; do cp $NAME $NAME.old; sed -e "s/libcholmod.a/libcholmod.a -lmetis -lcamd -lccolamd/g" $NAME.old | tee $NAME; done &&'
 
 # too parallel is too slow, and may cause build/tests to fail
-maxparallel = 16
+maxparallel = 24
 
 moduleclass = 'numlib'