From b8675796789d101e664951355eae977b21acefd6 Mon Sep 17 00:00:00 2001
From: easybuild <easybuild@login2.bullx>
Date: Mon, 21 Aug 2017 13:33:56 +0200
Subject: [PATCH] 	new file:   o/ORCA/ORCA-4.0.1.2.eb 	modified:  
 o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb 	new file:  
 p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb

---
 o/ORCA/ORCA-4.0.1.2.eb                        | 39 +++++++++++++++++++
 o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb     |  4 +-
 .../phonopy-1.11.12.5-Python-2.7.13-base.eb   | 32 +++++++++++++++
 3 files changed, 73 insertions(+), 2 deletions(-)
 create mode 100644 o/ORCA/ORCA-4.0.1.2.eb
 create mode 100644 p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb

diff --git a/o/ORCA/ORCA-4.0.1.2.eb b/o/ORCA/ORCA-4.0.1.2.eb
new file mode 100644
index 00000000..162d22cb
--- /dev/null
+++ b/o/ORCA/ORCA-4.0.1.2.eb
@@ -0,0 +1,39 @@
+easyblock = "PackedBinary"
+
+name = "ORCA"
+version = '4.0.1.2'
+
+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 = ['orca_4_0_1_2_linux_x86-64_openmpi202.tar.xz']
+
+# ORCA 4.0.0 is compiled only against OpenMPI 2.0.2 for Linux
+dependencies = [
+    ('OpenMPI', '2.0.2', '', ('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/o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb b/o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb
index 6fdcab53..a6353ae7 100644
--- a/o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb
+++ b/o/OpenMPI/OpenMPI-2.0.2-GCC-6.3.0-2.27.eb
@@ -13,12 +13,12 @@ sources = [SOURCELOWER_TAR_GZ]
 sources = ['openmpi-%(version)s.tar.gz']
 checksums = ['886698becc5bea8c151c0af2074b8392']
 
-dependencies = [('hwloc', '1.11.5')]
+dependencies = [('hwloc', '1.11.7')]
 
 configopts = '--with-threads=posix --enable-shared --enable-mpi-thread-multiple --with-verbs '
 configopts += '--enable-mpirun-prefix-by-default '  # suppress failure modes in relation to mpirun path
 configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
-configopts += '--disable-dlopen '  # statically link component, don't do dynamic loading
+#configopts += '--disable-dlopen '  # dont disable dlopen! https://github.com/open-mpi/ompi/issues/3630
 configopts += '--with-tm=/opt/pbs/default '  # Enable PBS
 
 # for PBS Pro 13
diff --git a/p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb b/p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb
new file mode 100644
index 00000000..b3fee1b9
--- /dev/null
+++ b/p/phonopy/phonopy-1.11.12.5-Python-2.7.13-base.eb
@@ -0,0 +1,32 @@
+easyblock = 'PythonPackage'
+
+name = 'phonopy'
+version = '1.11.12.5'
+
+homepage = 'http://phonopy.sourceforge.net/'
+description = """Phonopy is an open source package of phonon calculations based on the supercell approach."""
+
+toolchain = {'name': 'dummy', 'version': ''}
+
+source_urls = ['https://pypi.python.org/packages/4b/25/effde7ab68249fbed654dc317354a028597bfd4a4f804d7cb3ed987c55b7/']
+sources = ['%(name)s-%(version)s.tar.gz']
+
+python = 'Python'
+pythonversion = '2.7.13'
+pythonshortversion = '.'.join(pythonversion.split('.')[:-1])
+
+versionsuffix = "-%s-%s-base" % (python, pythonversion)
+
+dependencies = [
+    (python, pythonversion, '-base'),
+    ('matplotlib', '2.0.2', versionsuffix),
+    ('lxml', '3.8.0', versionsuffix),
+    ('PyYAML', '3.12', versionsuffix),
+    ('numpy', '1.13.0', versionsuffix),
+    ('h5py', '2.7.0', '-intel-2017a%(versionsuffix)s'),
+    ('scipy', '0.19.1', versionsuffix)
+]
+
+pylibdir = "lib/python%s/site-packages/%%(name)s" % pythonshortversion
+
+moduleclass = 'phys'