modified: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb

new file:   g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb
	modified:   h/HDF5/HDF5-1.10.6-intel-2020a.eb
	new file:   h/h5py/h5py-2.9.0-Py-2.7.eb
	new file:   m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb
	modified:   o/OVITO/OVITO-3.0.0.628.eb
	modified:   o/OVITO/OVITO-3.0.0.794-basic.eb

c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb

@@ -19,10 +19,11 @@ builddependencies = [
 ]
 
 dependencies = [
-    ('HDF5', '1.10.6', '-parallel')
+    ('HDF5', '1.10.6')
 ]
 
 pretestopts = 'export OMP_NUM_THREADS=1 && '
+configopts = '-DWITH_MPI=OFF'
 runtest = 'test'
 
 separate_build_dir = True

g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb

@@ -0,0 +1,40 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+name = 'GlobalArrays'
+version = '5.7.2'
+
+homepage = 'http://hpc.pnl.gov/globalarrays'
+description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model"
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/GlobalArrays/ga/releases/download/']
+sources = ['v%(version)s/ga-%(version)s.tar.gz']
+
+# patch for bugs on v5.7 causing errors on NWChem
+#patches = [
+#    'GlobalArrays-v5.7_ga_diag_std.patch',             # fix bug ga_diag_std https://github.com/GlobalArrays/ga/pull/101
+#    'GlobalArrays-v5.7-intel-2018b-MKL_issue.patch',   # fix MKL issue https://github.com/GlobalArrays/ga/pull/122
+#]
+
+checksums = [
+    '8cd0fcfd85bc7f9c168c831616f66f1e8b9b2ca31dc7dd93cc55b27cc7fe7069',
+#   '8049543e6442e13acb54cb4afd9a6ad78102864b2ef138ad9f4b1a45bd0666bb',  # GlobalArrays-v5.7_ga_diag_std.patch
+#   'e5b9fff47d471b3552b167b82153f8f1fd6406c52e39a11b693cb9c4bf12645e',  # GlobalArrays-v5.7-intel-2018b-MKL_issue.patch
+]
+
+configopts = ' --with-mpi --enable-i8'
+configopts += ' --with-blas8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_intel_ilp64"'
+configopts += ' --with-scalapack8="-L$EBROOTIMKL/mkl/lib/intel64 -lmkl_sequential -lmkl_scalapack_ilp64"'
+
+# select armci network as (Comex) MPI-1 two-sided
+configopts += ' --with-mpi-ts'
+
+sanity_check_paths = {
+    'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libcomex.a', 'lib/libga.a'],
+    'dirs': ['include'],
+}
+
+moduleclass = 'lib'

h/HDF5/HDF5-1.10.6-intel-2020a.eb

@@ -8,7 +8,7 @@ description = """HDF5 is a unique technology suite that makes possible the manag
  extremely large and local_complex data collections."""
 
 toolchain = {'name': 'intel', 'version': '2020a'}
-toolchainopts = {'pic': True, 'usempi': True}
+toolchainopts = {'pic': True, 'usempi': False}
 
 source_urls = [
     'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
@@ -19,4 +19,6 @@ dependencies = [
     ('Szip', '2.1.1'),
 ]
 
+configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enable-cxx'
+
 moduleclass = 'data'

h/h5py/h5py-2.9.0-Py-2.7.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'h5py'
+version = '2.9.0'
+
+homepage = 'https://github.com/jupyter/testpath'
+description = """Test utilities for code working with files and commands"""
+
+toolchain = {'name': 'Py', 'version': '2.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('HDF5', '1.10.6', '-parallel', ('intel', '2020a')),
+    ('numpy', '1.16.3'),
+    ('mpi4py', '3.0.1', '-Py-2.7',('intel', '2020a')),  # required for MPI support
+    ('six', '1.12.0'),
+]
+
+sanity_check_paths = {'files': [], 'dirs': [
+    'lib/python2.7/site-packages/%(name)s-%(version)s-py2.7-linux-x86_64.egg'], }
+moduleclass = 'python'

m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb

@@ -0,0 +1,27 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'mpi4py'
+version = '3.0.1'
+versionsuffix = '-Py-2.7'
+
+homepage = 'http://mpi4py.scipy.org/docs'
+description = """MPI for Python (mpi4py) provides bindings of the Message Passing Interface (MPI) standard for
+ the Python programming language, allowing any Python program to exploit multiple processors."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('Py', '2.7', '', True),
+]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python2.7/site-packages/mpi4py'],
+}
+
+moduleclass = 'python'

o/OVITO/OVITO-3.0.0.628.eb

@@ -14,6 +14,10 @@ toolchain = SYSTEM
 # download from https://www.ovito.org/linux-downloads/:
 sources = ['ovito-3.0.0-dev628-x86_64.tar.xz']
 
+dependencies = [
+    ('X11', '20190717'),
+]
+
 sanity_check_paths = {
     'files': ['bin/ovito'],
     'dirs': [],

o/OVITO/OVITO-3.0.0.794-basic.eb

@@ -14,6 +14,9 @@ toolchain = SYSTEM
 # download from https://www.ovito.org/linux-downloads/:
 sources = ['ovito-basic-3.0.0-dev794-x86_64.tar.xz']
 
+dependencies = [
+    ('X11', '20190717'),
+]
 
 sanity_check_paths = {
     'files': ['bin/ovito'],