new file: d/decorator/decorator-4.4.0-Py-3.7.eb

new file:   d/deepdiff/deepdiff-4.0.6-Py-3.7.eb
	new file:   n/networkx/networkx-2.3-Py-3.7.eb
	new file:   p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.6.eb
	new file:   p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.7.eb
	new file:   p/Pint/Pint-0.11-Py-3.7.eb
	new file:   p/pydantic/pydantic-1.4-Py-3.7.eb
	modified:   s/ShiftX2/ShiftX2-1.13.eb
	deleted:    n/networkx/networkx-2.3-Py-2.7.eb

d/decorator/decorator-4.4.0-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'decorator'
+version = '4.4.0'
+
+homepage = 'https://pypi.python.org/pypi/decorator'
+description = 'Better living through Python with decorators.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

d/deepdiff/deepdiff-4.0.6-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'deepdiff'
+version = '4.0.6'
+
+homepage = 'https://pypi.org/project/deepdiff/'
+description = 'Python 2 and 3 local_compatibility library.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = ['https://files.pythonhosted.org/packages/19/6e/47b8ec63a0dea28c7d59e8cfadc4ea11c53ee156100bf42fd63d92f32e65/']
+sources = ['deepdiff-%(version)s.tar.gz']
+
+sanity_check_paths = {
+    'dirs': [],
+    'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

n/networkx/networkx-2.3-Py-3.7.eb

@@ -9,7 +9,7 @@ homepage = 'https://pypi.python.org/pypi/networkx'
 description = """NetworkX is a Python package for the creation, manipulation, and study of the structure, dynamics,
  and functions of local_complex networks."""
 
-toolchain = {'name': 'Py', 'version': '2.7'}
+toolchain = {'name': 'Py', 'version': '3.7'}
 
 source_urls = [PYPI_SOURCE]
 sources = [SOURCE_ZIP]
@@ -20,7 +20,7 @@ dependencies = [
 
 sanity_check_paths = {
     'files': [],
-    'dirs': ['lib/python3.6/site-packages/'],
+    'dirs': ['lib/python3.7/site-packages/'],
 }
 
 moduleclass = 'python'

p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.6.eb

@@ -0,0 +1,59 @@
+# IT4Innovations 2020
+
+easyblock = 'EB_PSI'
+
+name = 'PSI4'
+version = '1.3.2'
+versionsuffix = '-Py-3.6'
+
+homepage = 'http://www.psicode.org/'
+description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
+ efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
+ local_computations with more than 2500 basis functions running serially or in parallel."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/psi4/psi4/archive']
+sources = ['v%(version)s.tar.gz']
+patches = ['PSI4-1.3.2_fix_cmake_release.patch']
+
+dependencies = [
+    ('Py', '3.6', '', True),
+    ('scipy', '1.3.0', '', ('Py', '3.6')),
+    #  PCMSolver recent versions fail with recent intel local_compilers.
+    #  Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
+    #  See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
+    #  ('PCMSolver', '1.2.1'),
+    ('CheMPS2', '1.8.9'),
+    ('HDF5', '1.10.6', '-parallel'),
+    #  Tests are failing with pytest 3.9.2
+    ('pytest', '5.3.5', '', ('Py', '3.6')),
+    ('networkx', '2.1', '', ('Py', '3.6')),
+    ('deepdiff', '4.0.6', '', ('Py', '3.6')),
+    ('pydantic', '1.4', '', ('Py', '3.6')),
+    ('Pint', '0.11', '', ('Py', '3.6')),
+]
+
+builddependencies = [
+    ('CMake', '3.16.2', '' ,True),
+    # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
+    # ('Perl', '5.28.0'),
+]
+
+configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
+#  Install python mudule to the standard location instead of lib
+configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.6/site-packages '
+#  Add bundled (downloaded) packages
+# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
+configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON '
+
+# runtest uses ctest, and some of the thests have to be manually local_compared
+# to the reference output (those tests are marked failed)
+# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
+# runtest = '-L smoke'
+runtest = False
+
+modextrapaths = {'PYTHONPATH': 'lib/python3.6/site-packages'}
+
+moduleclass = 'chem'

p/PSI4/PSI4-1.3.2-intel-2020a-Py-3.7.eb

@@ -0,0 +1,59 @@
+# IT4Innovations 2020
+
+easyblock = 'EB_PSI'
+
+name = 'PSI4'
+version = '1.3.2'
+versionsuffix = '-Py-3.7'
+
+homepage = 'http://www.psicode.org/'
+description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
+ efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
+ local_computations with more than 2500 basis functions running serially or in parallel."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True}
+
+source_urls = ['https://github.com/psi4/psi4/archive']
+sources = ['v%(version)s.tar.gz']
+patches = ['PSI4-1.3.2_fix_cmake_release.patch']
+
+dependencies = [
+    ('Py', '3.7', '', True),
+    ('scipy', '1.3.3', '', ('Py', '3.7')),
+    #  PCMSolver recent versions fail with recent intel local_compilers.
+    #  Tried with intel/201{7,8}b, and versions 1.1.12, and 1.2.1
+    #  See in more details: https://github.com/PCMSolver/pcmsolver/issues/159
+    #  ('PCMSolver', '1.2.1'),
+    ('CheMPS2', '1.8.9'),
+    ('HDF5', '1.10.6', '-parallel'),
+    #  Tests are failing with pytest 3.9.2
+    ('pytest', '5.3.5', '', ('Py', '3.7')),
+    ('networkx', '2.3', '', ('Py', '3.7')),
+    ('deepdiff', '4.0.6', '', ('Py', '3.7')),
+    ('pydantic', '1.4', '', ('Py', '3.7')),
+    ('Pint', '0.11', '', ('Py', '3.7')),
+]
+
+builddependencies = [
+    ('CMake', '3.16.2', '' ,True),
+    # Perl needed for the ctest test suite during the installation, not for the pytest test suite after the installation
+    # ('Perl', '5.28.0'),
+]
+
+configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
+#  Install python mudule to the standard location instead of lib
+configopts += '-DPYMOD_INSTALL_LIBDIR=/python3.7/site-packages '
+#  Add bundled (downloaded) packages
+# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
+configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON -DENABLE_CheMPS2=ON '
+
+# runtest uses ctest, and some of the thests have to be manually local_compared
+# to the reference output (those tests are marked failed)
+# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
+# runtest = '-L smoke'
+runtest = False
+
+modextrapaths = {'PYTHONPATH': 'lib/python3.7/site-packages'}
+
+moduleclass = 'chem'

p/Pint/Pint-0.11-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'Pint'
+version = '0.11'
+
+homepage = 'https://pypi.org/project/pint'
+description = 'Pint is a Python package to define, operate and manipulate physical quantities.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'dirs': [],
+    'files': ['lib/python3.7/site-packages/%(name)s-0.0.0-py3.7.egg'],
+}
+
+moduleclass = 'python'

p/pydantic/pydantic-1.4-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'pydantic'
+version = '1.4'
+
+homepage = 'https://pypi.org/project/pydantic'
+description = 'Data validation and settings management using Python type hinting.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

s/ShiftX2/ShiftX2-1.13.eb

@@ -17,7 +17,7 @@ source_urls = ['http://www.shiftx2.ca/download']
 sources = ['shiftx2-v113-linux-20180808.tgz']
 
 dependencies = [
-    ('Java', '1.8.0_221', '', True),
+    ('Java', '1.8.0_202', '', True),
 ]
 
 modextrapaths = {'PATH': ''}