new file: a/ASE/ASE-3.18.1-Py-3.7.eb

new file:   b/BoltzTraP2/BoltzTraP2-20.2.1-Py-3.7.eb
	new file:   c/click/click-7.0-Py-3.7.eb
	modified:   h/h5py/h5py-2.9.0-Py-3.7.eb
	new file:   l/LLVM/LLVM-8.0.1-GCCcore-8.3.0.eb
	modified:   m/matplotlib/matplotlib-3.1.0-Py-3.7.eb
	new file:   m/mpmath/mpmath-1.1.0-Py-3.7.eb
	modified:   n/numba/numba-0.48.0-Py-3.7.eb
	new file:   s/scipy/scipy-1.3.3-Py-3.7.eb
	new file:   s/spglib/spglib-1.14.1-Py-3.7.eb
	deleted:    s/scipy/scipy-1.4.1-Py-3.7.eb

a/ASE/ASE-3.18.1-Py-3.7.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'ASE'
+version = '3.18.1'
+
+homepage = 'https://wiki.fysik.dtu.dk/ase/'
+description = """ASE is a python package providing an open source Atomic Simulation Environment
+ in the Python scripting language."""
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('numpy', '1.18.1'),
+    ('scipy', '1.3.3'),
+    ('matplotlib', '3.1.0'),
+    ('click', '7.0'),
+]
+
+sanity_check_paths = {
+    'files': [
+        'bin/ase-build',
+        'bin/ase-db',
+        'bin/ase-gui',
+        'bin/ase-info',
+        'bin/ase-run'],
+    'dirs': ['lib/python3.7/site-packages'],
+}
+
+moduleclass = 'python'

b/BoltzTraP2/BoltzTraP2-20.2.1-Py-3.7.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'BoltzTraP2'
+version = '20.2.1'
+
+homepage = 'https://www.imc.tuwien.ac.at/index.php?id=21094'
+description = """BoltzTraP2 is a modern implementation of the smoothed Fourier
+  interpolation algorithm for electronic bands that formed the base of the original
+  and widely used BoltzTraP code."""
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+dependencies = [
+    ('numpy', '1.18.1'),
+    ('scipy', '1.3.3'),
+    ('matplotlib', '3.1.0'),
+    ('spglib', '1.14.1'),
+    ('ASE', '3.18.1'),
+]
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True),
+]
+
+options = {'modulename': 'BoltzTraP2'}
+
+sanity_check_paths = {'files': [], 'dirs': [
+    'lib/python3.7/site-packages/%(name)s-%(version)s-py3.7-linux-x86_64.egg/%(name)s'], }
+
+moduleclass = 'python'

c/click/click-7.0-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'click'
+version = '7.0'
+
+homepage = 'https://pypi.python.org/pypi/click'
+description = 'A simple wrapper around optparse for powerful command line utilities.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = ['Click-%(version)s.tar.gz']
+
+sanity_check_paths = {
+    'files': [],
+    'dirs': ['lib/python3.7/site-packages/Click-%(version)s-py3.7.egg'],
+}
+
+moduleclass = 'python'

h/h5py/h5py-2.9.0-Py-3.7.eb

@@ -14,10 +14,10 @@ source_urls = [PYPI_SOURCE]
 sources = [SOURCE_TAR_GZ]
 
 dependencies = [
-    ('HDF5', '1.10.5', ('intel', '2019a')),
-    ('numpy', '1.16.3'),
-    ('mpi4py', '3.0.1'),  # required for MPI support
-    ('six', '1.11.0'),
+    ('HDF5', '1.10.6', '', ('intel', '2020a')),
+    ('numpy', '1.18.1'),
+    ('mpi4py', '3.0.1', '-Py-3.7',('intel', '2020a')),  # required for MPI support
+    ('six', '1.14.0'),
 ]
 
 sanity_check_paths = {'files': [], 'dirs': [

l/LLVM/LLVM-8.0.1-GCCcore-8.3.0.eb

@@ -0,0 +1,46 @@
+# IT4Innovations 2019
+
+easyblock = 'CMakeMake'
+
+name = 'LLVM'
+version = '8.0.1'
+
+homepage = "http://llvm.org/"
+description = """The LLVM Core libraries provide a modern source- and target-independent
+ optimizer, along with code generation support for many popular CPUs
+ (as well as some less common ones!) These libraries are built around a well
+ specified code representation known as the LLVM intermediate representation
+ ("LLVM IR"). The LLVM Core libraries are well documented, and it is
+ particularly easy to invent your own language (or port an existing local_compiler)
+ to use LLVM as an optimizer and code generator."""
+
+toolchain = {'name': 'GCCcore', 'version': '8.3.0'}
+toolchainopts = {'cstd': 'gnu++11'}
+
+source_urls = ["https://github.com/llvm/llvm-project/releases/download/llvmorg-%(version)s"]
+sources = ["llvm-%(version)s.src.tar.xz"]
+
+builddependencies = [
+    ('CMake', '3.16.2', '', True),
+    ('Py', '2.7', '', True),
+    ('binutils', '2.32'),
+]
+
+dependencies = [
+    ('ncurses', '6.1', '', True),
+    ('zlib', '1.2.11', '', True),
+]
+
+configopts = '-DBUILD_SHARED_LIBS=ON '
+# required to install extra tools in bin/
+configopts += '-DLLVM_INSTALL_UTILS=ON -DLLVM_TARGETS_TO_BUILD=X86 -DLLVM_ENABLE_ZLIB=ON -DLLVM_ENABLE_RTTI=ON '
+configopts += '-DCMAKE_BUILD_TYPE=Release '
+
+sanity_check_paths = {
+    'files': ['bin/llvm-ar', 'bin/FileCheck'],
+    'dirs': ['include/llvm', 'include/llvm-c'],
+}
+
+separate_build_dir = True
+
+moduleclass = 'compiler'

m/matplotlib/matplotlib-3.1.0-Py-3.7.eb

@@ -17,10 +17,10 @@ sources = ['v%(version)s.tar.gz']
 dependencies = [
     ('freetype', '2.9.1', '-libpng-1.6.34', True),
     ('libpng', '1.6.34', '', True),
-    ('python-dateutil', '2.6.1'),
-    ('numpy', '1.16.3'),
+    ('python-dateutil', '2.8.1'),
+    ('numpy', '1.18.1'),
     ('pyparsing', '2.2.0'),
-    ('six', '1.11.0'),
+    ('six', '1.14.0'),
 ]
 
 sanity_check_paths = {'files': [], 'dirs': [

m/mpmath/mpmath-1.1.0-Py-3.7.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+name = 'mpmath'
+version = '1.1.0'
+
+homepage = 'https://pypi.python.org/pypi/mpmath'
+description = 'Python library for arbitrary-precision floating-point arithmetic.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+
+sanity_check_paths = {
+    'files': ['lib/python3.7/site-packages/%(name)s-%(version)s-py3.7.egg-info'],
+    'dirs': [],
+}
+
+moduleclass = 'python'

n/numba/numba-0.48.0-Py-3.7.eb

@@ -14,9 +14,12 @@ toolchain = {'name': 'Py', 'version': '3.7'}
 toolchainopts = {'pic': True}
 
 dependencies = [
-    ('numpy', '1.8.1'),
-    ('scipy', '1.4.1'),
-    ('LLVM', '8.0.1'),
+    ('numpy', '1.18.1'),
+    ('scipy', '1.3.3'),
+    ('pandas', '1.0.0'),
+    ('mpmath', '1.1.0'),
+    ('mpi4py', '3.0.1', '-Py-3.7', ('intel', '2020a')),
+    ('LLVM', '8.0.1', '', ('GCCcore', '8.3.0')),
 ]
 
 use_pip = True
@@ -35,7 +38,7 @@ exts_list = [
         ],
     }),
     (name, version, {
-        'checksums': ['c0703df0a0ea2e29fbef7937d9849cc4734253066cb5820c5d6e0851876e3b0a'],
+        'checksums': ['9d21bc77e67006b5723052840c88cc59248e079a907cc68f1a1a264e1eaba017'],
     }),
 ]
 

s/scipy/scipy-1.3.3-Py-3.7.eb

@@ -3,7 +3,7 @@
 easyblock = 'PythonPackage'
 
 name = 'scipy'
-version = '1.4.1'
+version = '1.3.3'
 
 homepage = 'http://scipy.org'
 description = """SciPy (pronounced 'Sigh Pie') is open-source software for mathematics, science, and engineering.
@@ -18,7 +18,6 @@ sources = [SOURCELOWER_TAR_GZ]
 
 dependencies = [
     ('numpy', '1.18.1'),
-    ('pybind11', '2.4.3'),
     ('mkl', '2019.5.281', '', True),
 ]
 

s/spglib/spglib-1.14.1-Py-3.7.eb

@@ -0,0 +1,23 @@
+# IT4Innovations 2020
+
+easyblock = "PythonPackage"
+
+name = 'spglib'
+version = '1.14.1'
+
+homepage = 'https://pypi.python.org/pypi/spglib'
+description = 'Spglib for Python. Spglib is a library for finding and handling crystal symmetries written in C.'
+
+toolchain = {'name': 'Py', 'version': '3.7'}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = ['spglib-%(version)s.post0.tar.gz']
+
+options = {'modulename': 'spglib'}
+
+sanity_check_paths = {
+   'files': [], 
+   'dirs': ['lib/python3.7/site-packages/spglib-%(version)s.post0-py3.7-linux-x86_64.egg'],
+}
+
+moduleclass = 'python'