new file: a/ASE/ASE-3.21.1-Py-3.7.eb

new file: a/ASE/ASE-3.21.1-intel-2020a.eb new file: c/CMake/CMake-3.18.4-GCCcore-9.3.0.eb new file: c/cURL/cURL-7.72.0-GCCcore-9.3.0.eb new file: e/Eigen/Eigen-3.3.8-GCCcore-9.3.0.eb new file: f/freetype/freetype-2.10.3-GCCcore-9.3.0.eb new file: g/GPAW-setups/GPAW-setups-0.9.20000.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-ASE-3.21.1.eb new file: g/GPAW/GPAW-21.1.0-intel-2020a-Py-3.7.eb new file: h/hypothesis/hypothesis-5.41.2-GCCcore-9.3.0.eb new file: i/iccifort/iccifort-2020.4.304.eb new file: l/libarchive/libarchive-3.4.3-GCCcore-9.3.0.eb new file: l/libjpeg-turbo/libjpeg-turbo-2.0.5-GCCcore-9.3.0.eb new file: m/matplotlib/matplotlib-3.3.3-intel-2020a.eb new file: n/NASM/NASM-2.15.05-GCCcore-9.3.0.eb new file: o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0.eb new file: p/Pillow/Pillow-8.0.1-GCCcore-9.3.0.eb new file: p/Python/Python-3.8.6-GCCcore-9.3.0.eb new file: p/pybind11/pybind11-2.6.0-GCCcore-9.3.0.eb new file: s/SQLite/SQLite-3.33.0-GCCcore-9.3.0.eb new file: s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020a.eb new file: s/spglib-python/spglib-python-1.16.0-intel-2020a.eb new file: t/Tkinter/Tkinter-3.8.6-GCCcore-9.3.0.eb
2025-04-04 06:11:36 +01:00 · 2021-02-10 11:53:17 +01:00 · 2021-02-10 11:53:17 +01:00 · e763df4c4a
commit e763df4c4a
parent 2724e45341
23 changed files with 1370 additions and 0 deletions
--- a/a/ASE/ASE-3.21.1-Py-3.7.eb
+++ b/a/ASE/ASE-3.21.1-Py-3.7.eb
@ -0,0 +1,34 @@
+# IT4Innovations 2020
+
+easyblock = 'PythonPackage'
+
+name = 'ASE'
+version = '3.21.1'
+
+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'
--- a/a/ASE/ASE-3.21.1-intel-2020a.eb
+++ b/a/ASE/ASE-3.21.1-intel-2020a.eb
@ -0,0 +1,73 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonBundle'
+
+name = 'ASE'
+version = '3.21.1'
+
+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.
+
+From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
+in C of functions in ASE.  ASE uses it automatically when installed."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('Tkinter', '%(pyver)s'),
+    ('matplotlib', '3.3.3'),
+    ('spglib-python', '1.16.0'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+# required because we're building Python packages (MarkupSafe,
+# ase-ext) using Intel compilers on top of Python built with GCC.
+check_ldshared = True
+
+exts_default_options = {'source_urls': [PYPI_SOURCE]}
+
+exts_list = [
+    ('MarkupSafe', '1.1.1', {
+        'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
+    }),
+    ('Jinja2', '2.11.2', {
+        'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
+    }),
+    ('Werkzeug', '1.0.1', {
+        'checksums': ['6c80b1e5ad3665290ea39320b91e1be1e0d5f60652b964a3070216de83d2e47c'],
+    }),
+    ('click', '7.1.2', {
+        'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
+    }),
+    ('itsdangerous', '1.1.0', {
+        'checksums': ['321b033d07f2a4136d3ec762eac9f16a10ccd60f53c0c91af90217ace7ba1f19'],
+    }),
+    ('Flask', '1.1.2', {
+        'checksums': ['4efa1ae2d7c9865af48986de8aeb8504bf32c7f3d6fdc9353d34b21f4b127060'],
+    }),
+    ('pytest-mock', '3.5.1', {
+        'checksums': ['a1e2aba6af9560d313c642dae7e00a2a12b022b80301d9d7fc8ec6858e1dd9fc'],
+    }),
+    ('ase', version, {
+        'checksums': ['78b01d88529d5f604e76bc64be102d48f058ca50faad72ac740d717545711c7b'],
+    }),
+    ('ase-ext', '20.9.0', {
+        'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
+    }),
+]
+
+sanity_check_paths = {
+    'files': ['bin/ase'],
+    'dirs': ['lib/python%(pyshortver)s/site-packages'],
+}
+
+# make sure Tkinter is available, otherwise 'ase gui' will not work
+sanity_check_commands = ["python -c 'import tkinter' "]
+
+moduleclass = 'chem'
--- a/c/CMake/CMake-3.18.4-GCCcore-9.3.0.eb
+++ b/c/CMake/CMake-3.18.4-GCCcore-9.3.0.eb
@ -0,0 +1,37 @@
+# IT4Innovations 2021
+# LK
+
+name = 'CMake'
+version = '3.18.4'
+
+homepage = 'https://www.cmake.org'
+
+description = """
+ CMake, the cross-platform, open-source build system.  CMake is a family of
+ tools designed to build, test and package software.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://www.cmake.org/files/v%(version_major_minor)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['597c61358e6a92ecbfad42a9b5321ddd801fc7e7eca08441307c9138382d4f77']
+
+builddependencies = [
+    ('binutils', '2.34'),
+]
+
+dependencies = [
+    ('ncurses', '6.2'),
+    ('zlib', '1.2.11'),
+    ('bzip2', '1.0.8'),
+    ('cURL', '7.72.0'),
+    ('libarchive', '3.4.3'),
+    # OS dependency should be preferred if the os version is more recent then this version,
+    # it's nice to have an up to date openssl for security reasons
+    # ('OpenSSL', '1.1.1h'),
+]
+
+osdependencies = [OS_PKG_OPENSSL_DEV]
+
+moduleclass = 'devel'
--- a/c/cURL/cURL-7.72.0-GCCcore-9.3.0.eb
+++ b/c/cURL/cURL-7.72.0-GCCcore-9.3.0.eb
@ -0,0 +1,50 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'cURL'
+version = '7.72.0'
+
+homepage = 'https://curl.haxx.se'
+
+description = """
+ libcurl is a free and easy-to-use client-side URL transfer library,
+ supporting DICT, FILE, FTP, FTPS, Gopher, HTTP, HTTPS, IMAP, IMAPS, LDAP,
+ LDAPS, POP3, POP3S, RTMP, RTSP, SCP, SFTP, SMTP, SMTPS, Telnet and TFTP.
+ libcurl supports SSL certificates, HTTP POST, HTTP PUT, FTP uploading, HTTP
+ form based upload, proxies, cookies, user+password authentication (Basic,
+ Digest, NTLM, Negotiate, Kerberos), file transfer resume, http proxy tunneling
+ and more.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://curl.haxx.se/download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d4d5899a3868fbb6ae1856c3e55a32ce35913de3956d1973caccd37bd0174fa2']
+
+builddependencies = [
+    ('binutils', '2.34'),
+]
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    # OS dependency should be preferred if the os version is more recent then this version,
+    # it's nice to have an up to date openssl for security reasons
+    # ('OpenSSL', '1.1.1h')
+]
+
+osdependencies = [OS_PKG_OPENSSL_DEV]
+
+configopts = '--with-zlib'
+# configopts += '--with-ssl=$EBROOTOPENSSL'
+
+modextravars = {'CURL_INCLUDES': '%(installdir)s/include'}
+
+sanity_check_paths = {
+    'files': ['bin/curl', 'lib/libcurl.a', 'lib/libcurl.%s' % SHLIB_EXT],
+    'dirs': ['lib/pkgconfig', 'include/curl'],
+}
+
+moduleclass = 'tools'
--- a/e/Eigen/Eigen-3.3.8-GCCcore-9.3.0.eb
+++ b/e/Eigen/Eigen-3.3.8-GCCcore-9.3.0.eb
@ -0,0 +1,24 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Eigen'
+version = '3.3.8'
+
+homepage = 'https://eigen.tuxfamily.org'
+description = """Eigen is a C++ template library for linear algebra: matrices, vectors, numerical solvers,
+ and related algorithms."""
+
+# only includes header files, but requires CMake so using non-system toolchain
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://gitlab.com/libeigen/eigen/-/archive/%(version)s']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['0215c6593c4ee9f1f7f28238c4e8995584ebf3b556e9dbf933d84feb98d5b9ef']
+
+# using CMake built with GCCcore to avoid relying on the system compiler to build it
+builddependencies = [
+    ('binutils', '2.34'),  # to make CMake compiler health check pass on old systems
+    ('CMake', '3.18.4'),
+]
+
+moduleclass = 'math'
--- a/f/freetype/freetype-2.10.3-GCCcore-9.3.0.eb
+++ b/f/freetype/freetype-2.10.3-GCCcore-9.3.0.eb
@ -0,0 +1,40 @@
+# IT4Innovations 2021
+# LK
+
+name = 'freetype'
+version = '2.10.3'
+
+homepage = 'https://www.freetype.org'
+
+description = """
+ FreeType 2 is a software font engine that is designed to be small, efficient,
+ highly customizable, and portable while capable of producing high-quality
+ output (glyph images). It can be used in graphics libraries, display servers,
+ font conversion tools, text image generation tools, and many other products
+ as well.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = [GNU_SAVANNAH_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['9dfb4e11efd6e460a87b1991a64bc69344ee7dc219d9b29e7faabc1c168ce8b0']
+
+builddependencies = [('binutils', '2.34')]
+
+dependencies = [
+    ('bzip2', '1.0.8'),
+    ('libpng', '1.6.37'),
+    ('zlib', '1.2.11'),
+]
+
+configopts = '--enable-freetype-config --with-harfbuzz=no'
+
+sanity_check_paths = {
+    'files': ['bin/freetype-config', 'lib/libfreetype.a',
+              'lib/libfreetype.%s' % SHLIB_EXT, 'lib/pkgconfig/freetype2.pc'],
+    'dirs': ['include/freetype2'],
+}
+
+moduleclass = 'vis'
--- a/g/GPAW-setups/GPAW-setups-0.9.20000.eb
+++ b/g/GPAW-setups/GPAW-setups-0.9.20000.eb
@ -0,0 +1,26 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'Tarball'
+
+name = 'GPAW-setups'
+version = '0.9.20000'
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """PAW setup for the GPAW Density Functional Theory package.  
+Users can install setups manually using 'gpaw install-data' or use setups from this package.  
+The versions of GPAW and GPAW-setups can be intermixed."""
+
+toolchain = SYSTEM
+source_urls = ['https://wiki.fysik.dtu.dk/gpaw-files/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['6c71682be12a41e17909f65fd7c1a2e4a6a7becb63fbeed2f0f3a1616d6fd41f']
+
+modextrapaths = {'GPAW_SETUP_PATH': ''}
+
+moduleclass = 'chem'
+
+sanity_check_paths = {
+    'files': ['H.LDA.gz'],
+    'dirs': []
+}
--- a/g/GPAW/GPAW-21.1.0-intel-2020a-ASE-3.21.1.eb
+++ b/g/GPAW/GPAW-21.1.0-intel-2020a-ASE-3.21.1.eb
@ -0,0 +1,54 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = "PythonPackage"
+
+name = 'GPAW'
+version = '21.1.0'
+_aseversion = '3.21.1'
+versionsuffix = '-ASE-' + _aseversion
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
+ method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
+ atom-centered basis-functions."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
+]
+checksums = [
+    '96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3',  # gpaw-21.1.0.tar.gz
+    # GPAW-20.1.0-Add-Easybuild-configuration-files.patch
+    'a12440bf63af70b891a63989b0f048bb8ebf4f60499020ea09259937f04cd042',
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('ASE', _aseversion),
+    ('libxc', '4.3.4'),
+    ('GPAW-setups', '0.9.20000', '', True),
+]
+
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+preinstallopts = prebuildopts
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC.
+check_ldshared = True
+
+sanity_check_paths = {
+    'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
+                                         '-runscript', '-setup', '-upfplot']],
+    'dirs': ['lib/python%(pyshortver)s/site-packages']
+}
+
+moduleclass = 'chem'
--- a/g/GPAW/GPAW-21.1.0-intel-2020a-Py-3.7.eb
+++ b/g/GPAW/GPAW-21.1.0-intel-2020a-Py-3.7.eb
@ -0,0 +1,54 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = "PythonPackage"
+
+name = 'GPAW'
+version = '21.1.0'
+versionsuffix = '-Py-3.7'
+
+homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
+description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
+ method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
+ atom-centered basis-functions."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'usempi': True, 'openmp': False}
+
+source_urls = [PYPI_LOWER_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+patches = [
+    ('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
+]
+checksums = [
+    '96843b68e04bd1c12606036c9f99b0ddfa5e6ee08ce46835e6bb347a6bd560a3',  # gpaw-21.1.0.tar.gz
+    # GPAW-20.1.0-Add-Easybuild-configuration-files.patch
+    'a12440bf63af70b891a63989b0f048bb8ebf4f60499020ea09259937f04cd042',
+]
+
+# libvdwxc is not a dependency of the intel build, as it is incompatible with the Intel MKL.
+dependencies = [
+    ('Py', '3.7', '', True),
+    ('scipy', '1.3.3', versionsuffix, True),
+    ('ASE', '3.21.1', versionsuffix, True),
+    ('libxc', '4.3.4'),
+    ('GPAW-setups', '0.9.20000', '', True),
+]
+
+prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
+preinstallopts = prebuildopts
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC.
+check_ldshared = True
+
+sanity_check_paths = {
+    'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-mpisim', '-plot-parallel-timings',
+                                         '-runscript', '-setup', '-upfplot']],
+    'dirs': ['lib/python3.7/site-packages']
+}
+
+moduleclass = 'chem'
--- a/h/hypothesis/hypothesis-5.41.2-GCCcore-9.3.0.eb
+++ b/h/hypothesis/hypothesis-5.41.2-GCCcore-9.3.0.eb
@ -0,0 +1,28 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonPackage'
+
+name = 'hypothesis'
+version = '5.41.2'
+
+homepage = "https://github.com/HypothesisWorks/hypothesis"
+description = """Hypothesis is an advanced testing library for Python. It lets you write tests which are parametrized
+ by a source of examples, and then generates simple and comprehensible examples that make your tests fail. This lets
+ you find more bugs in your code with less work."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['f8c281355aaba1da696e40f1488c2bb47c42660424f5750daea45a85e2d047b3']
+
+builddependencies = [('binutils', '2.34')]
+
+dependencies = [('Python', '3.8.6')]
+
+use_pip = True
+download_dep_fail = True
+sanity_pip_check = True
+
+moduleclass = 'tools'
--- a/i/iccifort/iccifort-2020.4.304.eb
+++ b/i/iccifort/iccifort-2020.4.304.eb
@ -0,0 +1,50 @@
+# This is an easyconfig file for EasyBuild, see http://easybuilders.github.io/easybuild
+
+name = 'iccifort'
+version = '2020.4.304'
+
+homepage = 'https://software.intel.com/en-us/intel-compilers/'
+description = "Intel C, C++ & Fortran compilers"
+
+toolchain = SYSTEM
+
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/17117/']
+sources = ['parallel_studio_xe_%(version_major)s_update%(version_minor)s_composer_edition.tgz']
+patches = ['iccifort-%(version)s_no_mpi_rt_dependency.patch']
+checksums = [
+    # parallel_studio_xe_2020_update3_composer_edition.tgz
+    'ac1efeff608a8c3a416e6dfe20364061e8abf62d35fbaacdffe3fc9676fc1aa3',
+    # iccifort-2020.4.304_no_mpi_rt_dependency.patch
+    'c330473fc452214b5fffafc5dc962e99fd369582ff9efeda6548b5895a67abb1',
+]
+
+local_gccver = '10.2.0'
+
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', '2.35', '', ('GCCcore', local_gccver)),
+]
+
+# list of regex for components to install
+# full list of components can be obtained from pset/mediaconfig.xml in unpacked sources
+# cfr. https://software.intel.com/en-us/articles/intel-composer-xe-2015-silent-installation-guide
+components = [
+    'intel-comp', 'intel-ccomp', 'intel-fcomp', 'intel-icc', 'intel-ifort',
+    'intel-openmp', 'intel-ipsc?_', 'intel-gdb(?!.*mic)'
+]
+
+dontcreateinstalldir = True
+
+license_file = '/apps/licenses/intel/license.lic'
+
+modextravars = {
+    'CC': 'icc',
+    'CXX': 'icpc',
+    'F90': 'ifort',
+    'F77': 'ifort',
+    'FC': 'ifort',
+    'OPTFLAGS': '-O3 -xHost -ip',
+    'DEBUGFLAGS': '-O0 -g'
+}
+
+moduleclass = 'compiler'
--- a/l/libarchive/libarchive-3.4.3-GCCcore-9.3.0.eb
+++ b/l/libarchive/libarchive-3.4.3-GCCcore-9.3.0.eb
@ -0,0 +1,31 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'libarchive'
+version = '3.4.3'
+
+homepage = 'https://www.libarchive.org/'
+
+description = """
+ Multi-format archive and compression library
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://www.libarchive.org/downloads/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['ee1e749213c108cb60d53147f18c31a73d6717d7e3d2481c157e1b34c881ea39']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('XZ', '5.2.5'),
+]
+
+sanity_check_paths = {
+    'files': ['include/archive.h', 'lib/libarchive.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'share/man/man3'],
+}
+
+moduleclass = 'tools'
--- a/l/libjpeg-turbo/libjpeg-turbo-2.0.5-GCCcore-9.3.0.eb
+++ b/l/libjpeg-turbo/libjpeg-turbo-2.0.5-GCCcore-9.3.0.eb
@ -0,0 +1,45 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'CMakeMake'
+
+name = 'libjpeg-turbo'
+version = '2.0.5'
+
+homepage = 'https://sourceforge.net/projects/libjpeg-turbo/'
+
+description = """
+ libjpeg-turbo is a fork of the original IJG libjpeg which uses SIMD to
+ accelerate baseline JPEG compression and decompression. libjpeg is a library
+ that implements JPEG image encoding, decoding and transcoding.
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['16f8f6f2715b3a38ab562a84357c793dd56ae9899ce130563c72cd93d8357b5d']
+
+builddependencies = [
+    ('CMake', '3.18.4'),
+    ('binutils', '2.34'),
+]
+
+dependencies = [
+    ('NASM', '2.15.05'),
+]
+
+configopts = ' -G"Unix Makefiles" -DWITH_JPEG8=1'
+
+runtest = "test"
+
+sanity_check_paths = {
+    'files': ['bin/cjpeg', 'bin/djpeg', 'bin/jpegtran', 'bin/rdjpgcom',
+              'bin/tjbench', 'bin/wrjpgcom', 'lib/libjpeg.a',
+              'lib/libjpeg.%s' % SHLIB_EXT, 'lib/libturbojpeg.a',
+              'lib/libturbojpeg.%s' % SHLIB_EXT],
+    'dirs': ['include', 'share'],
+}
+
+moduleclass = 'lib'
--- a/m/matplotlib/matplotlib-3.3.3-intel-2020a.eb
+++ b/m/matplotlib/matplotlib-3.3.3-intel-2020a.eb
@ -0,0 +1,60 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonBundle'
+
+name = 'matplotlib'
+version = '3.3.3'
+
+homepage = 'https://matplotlib.org'
+description = """matplotlib is a python 2D plotting library which produces publication quality figures in a variety of
+ hardcopy formats and interactive environments across platforms. matplotlib can be used in python scripts, the python
+ and ipython shell, web application servers, and six graphical user interface toolkits."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+
+builddependencies = [
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+    ('libpng', '1.6.37'),
+    ('freetype', '2.10.3'),
+    ('Tkinter', '%(pyver)s'),
+    ('Pillow', '8.0.1'),
+]
+
+use_pip = True
+sanity_pip_check = True
+
+exts_list = [
+    ('Cycler', '0.10.0', {
+        'modulename': 'cycler',
+        'source_tmpl': 'cycler-%(version)s.tar.gz',
+        'source_urls': ['https://pypi.python.org/packages/source/C/Cycler'],
+        'checksums': ['cd7b2d1018258d7247a71425e9f26463dfb444d411c39569972f4ce586b0c9d8'],
+    }),
+    ('kiwisolver', '1.3.0', {
+        'source_urls': ['https://pypi.python.org/packages/source/k/kiwisolver'],
+        'checksums': ['14f81644e1f3bf01fbc8b9c990a7889e9bb4400c4d0ff9155aa0bdd19cce24a9'],
+    }),
+    (name, version, {
+        'prebuildopts': "export CPLUS_INCLUDE_PATH=$EBROOTFREETYPE/include/freetype2:${CPLUS_INCLUDE_PATH} && ",
+        'preinstallopts': "export CPLUS_INCLUDE_PATH=$EBROOTFREETYPE/include/freetype2:${CPLUS_INCLUDE_PATH} && ",
+        'source_urls': ['https://pypi.python.org/packages/source/m/matplotlib'],
+        'checksums': ['b1b60c6476c4cfe9e5cf8ab0d3127476fd3d5f05de0f343a452badaad0e4bdec'],
+    }),
+]
+
+sanity_check_commands = [
+    """python -c 'import matplotlib; matplotlib.use("Agg"); import matplotlib.pyplot' """,
+    "python -c 'from mpl_toolkits.mplot3d import Axes3D'",
+]
+
+# use non-interactive plotting backend as default
+# see https://matplotlib.org/tutorials/introductory/usage.html#what-is-a-backend
+modextravars = {'MPLBACKEND': 'Agg'}
+
+moduleclass = 'vis'
--- a/n/NASM/NASM-2.15.05-GCCcore-9.3.0.eb
+++ b/n/NASM/NASM-2.15.05-GCCcore-9.3.0.eb
@ -0,0 +1,28 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'NASM'
+version = '2.15.05'
+
+homepage = 'https://www.nasm.us/'
+
+description = """NASM: General-purpose x86 assembler"""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://www.nasm.us/pub/nasm/releasebuilds/%(version)s']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['3c4b8339e5ab54b1bcb2316101f8985a5da50a3f9e504d43fa6f35668bee2fd0']
+
+builddependencies = [
+    ('binutils', '2.34'),
+]
+
+sanity_check_paths = {
+    'files': ['bin/nasm'],
+    'dirs': [],
+}
+
+moduleclass = 'lang'
--- a/o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0.eb
+++ b/o/OpenMPI/OpenMPI-4.0.5-GCC-10.2.0.eb
@ -0,0 +1,65 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '4.0.5'
+
+homepage = 'http://www.open-mpi.org/'
+description = """The Open MPI Project is an open source MPI-2 implementation."""
+
+toolchain = {'name': 'GCC', 'version': '10.2.0'}
+
+source_urls = ['https://github.com/open-mpi/ompi/archive/']
+sources = ['v4.0.4.tar.gz']
+
+dependencies = [
+    ('hwloc', '2.2.0'),
+    ('zlib', '1.2.11'),
+    ('UCX', '1.9.0',),
+    ('libfabric', '1.11.0'),
+    ('PMIx', '3.1.5'),
+    ('libevent', '2.1.12'),
+]
+
+preconfigopts = './autogen.pl && '
+
+configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
+configopts += '--enable-mpirun-prefix-by-default '
+configopts += '--with-hwloc=$EBROOTHWLOC '  # hwloc support
+configopts += '--with-tm=/opt/pbs '  # Enable PBS
+configopts += '--enable-mpi-cxx '  # Enable building the C++ MPI bindings
+configopts += '--with-ucx=$EBROOTUCX '
+
+osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
+
+postinstallcmds = [
+    'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
+    'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
+]
+
+libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
+sanity_check_paths = {
+    'files': [
+        "bin/%s" %
+        binfile for binfile in [
+            "ompi_info", "opal_wrapper", "orterun"]] + [
+                "lib/lib%s.%s" %
+                (libfile, SHLIB_EXT) for libfile in libs] + [
+                    "include/%s.h" %
+                    x for x in [
+                        "mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
+
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
+                'OMPI_MCA_orte_base_help_aggregate': '0',
+   }
+else:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
+                'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
+   }
+
+moduleclass = 'mpi'
--- a/p/Pillow/Pillow-8.0.1-GCCcore-9.3.0.eb
+++ b/p/Pillow/Pillow-8.0.1-GCCcore-9.3.0.eb
@ -0,0 +1,36 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonPackage'
+
+name = 'Pillow'
+version = '8.0.1'
+
+homepage = 'https://pillow.readthedocs.org/'
+description = """Pillow is the 'friendly PIL fork' by Alex Clark and Contributors.
+ PIL is the Python Imaging Library by Fredrik Lundh and Contributors."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = [PYPI_SOURCE]
+sources = [SOURCE_TAR_GZ]
+checksums = ['11c5c6e9b02c9dac08af04f093eb5a2f84857df70a7d4a6a6ad461aca803fb9e']
+
+builddependencies = [('binutils', '2.34')]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('libjpeg-turbo', '2.0.5'),
+    ('libpng', '1.6.37'),
+    ('zlib', '1.2.11'),
+    ('LibTIFF', '4.1.0'),
+    ('freetype', '2.10.3')
+]
+
+download_dep_fail = True
+use_pip = True
+sanity_pip_check = True
+
+options = {'modulename': 'PIL'}
+
+moduleclass = 'vis'
--- a/p/Python/Python-3.8.6-GCCcore-9.3.0.eb
+++ b/p/Python/Python-3.8.6-GCCcore-9.3.0.eb
@ -0,0 +1,437 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Python'
+version = '3.8.6'
+
+homepage = 'https://python.org/'
+description = """Python is a programming language that lets you work more quickly and integrate your systems
+ more effectively."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
+sources = [SOURCE_TGZ]
+checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21']
+
+builddependencies = [
+    ('UnZip', '6.0'),
+]
+
+dependencies = [
+    ('binutils', '2.34'),
+    ('bzip2', '1.0.8'),  # required for bz2 package in Python stdlib
+    ('zlib', '1.2.11'),
+    ('libreadline', '8.0'),
+    ('ncurses', '6.2'),
+    ('SQLite', '3.33.0'),
+    ('XZ', '5.2.5'),
+    ('GMP', '6.2.0'),  # required for pycrypto
+    ('libffi', '3.3'),  # required for cryptography
+    # OS dependency should be preferred if the os version is more recent then this version,
+    # it's nice to have an up to date openssl for security reasons
+    # Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6)
+    # ('OpenSSL', '1.1.1h'),
+]
+
+osdependencies = [OS_PKG_OPENSSL_DEV]
+
+# symlink 'pip' command to 'pip3' that is included with Python installation
+# required so we can update pip to version included in extensions, using pip
+installopts = " && ln -s %(installdir)s/bin/pip3 %(installdir)s/bin/pip"
+
+exts_default_options = {
+    'download_dep_fail': True,
+    'sanity_pip_check': True,
+    'source_urls': [PYPI_SOURCE],
+    'use_pip': True,
+}
+
+
+# order is important!
+# package versions updated 13 October 2020
+exts_list = [
+    ('pip', '20.2.3', {
+        'use_pip': False,
+        'checksums': ['30c70b6179711a7c4cf76da89e8a0f5282279dfb0278bec7b94134be92543b6d'],
+    }),
+    ('setuptools', '50.3.0', {
+        'source_tmpl': '%(name)s-%(version)s.zip',
+        'checksums': ['39060a59d91cf5cf403fa3bacbb52df4205a8c3585e0b9ba4b30e0e19d4c4b18'],
+    }),
+    ('wheel', '0.35.1', {
+        'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'],
+    }),
+    ('nose', '1.3.7', {
+        'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'],
+    }),
+    ('blist', '1.3.6', {
+        'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'],
+    }),
+    ('paycheck', '1.0.2', {
+        'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'],
+    }),
+    ('pbr', '5.5.0', {
+        'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'],
+    }),
+    ('Cython', '0.29.21', {
+        'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'],
+    }),
+    ('six', '1.15.0', {
+        'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'],
+    }),
+    ('toml', '0.10.1', {
+        'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'],
+    }),
+    ('setuptools_scm', '4.1.2', {
+        'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'],
+    }),
+    ('python-dateutil', '2.8.1', {
+        'modulename': 'dateutil',
+        'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'],
+    }),
+    ('decorator', '4.4.2', {
+        'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'],
+    }),
+    ('liac-arff', '2.5.0', {
+        'modulename': 'arff',
+        'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'],
+    }),
+    ('pycrypto', '2.6.1', {
+        'modulename': 'Crypto',
+        'patches': ['pycrypto-2.6.1_remove-usr-include.patch'],
+        'checksums': [
+            'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c',  # pycrypto-2.6.1.tar.gz
+            # pycrypto-2.6.1_remove-usr-include.patch
+            '06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e',
+        ],
+    }),
+    ('ecdsa', '0.16.0', {
+        'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'],
+    }),
+    ('ipaddress', '1.0.23', {
+        'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'],
+    }),
+    ('asn1crypto', '1.4.0', {
+        'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'],
+    }),
+    ('idna', '2.10', {
+        'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'],
+    }),
+    ('pycparser', '2.20', {
+        'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'],
+    }),
+    ('cffi', '1.14.3', {
+        'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'],
+    }),
+    ('cryptography', '3.1.1', {
+        'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'],
+    }),
+    ('pyasn1', '0.4.8', {
+        'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'],
+    }),
+    ('PyNaCl', '1.4.0', {
+        'modulename': 'nacl',
+        'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'],
+    }),
+    ('bcrypt', '3.2.0', {
+        'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'],
+    }),
+    ('paramiko', '2.7.2', {
+        'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'],
+    }),
+    ('pyparsing', '2.4.7', {
+        'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'],
+    }),
+    ('netifaces', '0.10.9', {
+        'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'],
+    }),
+    ('netaddr', '0.8.0', {
+        'checksums': ['d6cc57c7a07b1d9d2e917aa8b36ae8ce61c35ba3fcd1b83ca31c5a0ee2b5a243'],
+    }),
+    ('mock', '4.0.2', {
+        'checksums': ['dd33eb70232b6118298d516bbcecd26704689c386594f0f3c4f13867b2c56f72'],
+    }),
+    ('pytz', '2020.1', {
+        'checksums': ['c35965d010ce31b23eeb663ed3cc8c906275d6be1a34393a1d73a41febf4a048'],
+    }),
+    ('bitstring', '3.1.7', {
+        'checksums': ['fdf3eb72b229d2864fb507f8f42b1b2c57af7ce5fec035972f9566de440a864a'],
+    }),
+    ('appdirs', '1.4.4', {
+        'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'],
+    }),
+    ('distlib', '0.3.1', {
+        'source_tmpl': 'distlib-%(version)s.zip',
+        'checksums': ['edf6116872c863e1aa9d5bb7cb5e05a022c519a4594dc703843343a9ddd9bff1'],
+    }),
+    ('filelock', '3.0.12', {
+        'checksums': ['18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59'],
+    }),
+    ('importlib_metadata', '2.0.0', {
+        'checksums': ['77a540690e24b0305878c37ffd421785a6f7e53c8b5720d211b211de8d0e95da'],
+    }),
+    ('virtualenv', '20.0.34', {
+        'checksums': ['4bf0e2bf99d33b123a895a5a244f0d7adb2a92171c6bbb31c3e2db235624abf1'],
+    }),
+    ('docopt', '0.6.2', {
+        'checksums': ['49b3a825280bd66b3aa83585ef59c4a8c82f2c8a522dbe754a8bc8d08c85c491'],
+    }),
+    ('joblib', '0.17.0', {
+        'checksums': ['9e284edd6be6b71883a63c9b7f124738a3c16195513ad940eae7e3438de885d5'],
+    }),
+    ('chardet', '3.0.4', {
+        'checksums': ['84ab92ed1c4d4f16916e05906b6b75a6c0fb5db821cc65e70cbd64a3e2a5eaae'],
+    }),
+    ('certifi', '2020.6.20', {
+        'checksums': ['5930595817496dd21bb8dc35dad090f1c2cd0adfaf21204bf6732ca5d8ee34d3'],
+    }),
+    ('urllib3', '1.25.10', {
+        'checksums': ['91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a'],
+    }),
+    ('requests', '2.24.0', {
+        'checksums': ['b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b'],
+    }),
+    ('xlrd', '1.2.0', {
+        'checksums': ['546eb36cee8db40c3eaa46c351e67ffee6eeb5fa2650b71bc4c758a29a1b29b2'],
+    }),
+    ('py_expression_eval', '0.3.10', {
+        'checksums': ['43038326b686df697f9533895184c15d18769e215abbd8bcecaea607483f35b3'],
+    }),
+    ('tabulate', '0.8.7', {
+        'checksums': ['db2723a20d04bcda8522165c73eea7c300eda74e0ce852d9022e0159d7895007'],
+    }),
+    ('ujson', '4.0.1', {
+        'checksums': ['26cf6241b36ff5ce4539ae687b6b02673109c5e3efc96148806a7873eaa229d3'],
+    }),
+    ('atomicwrites', '1.4.0', {
+        'checksums': ['ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a'],
+    }),
+    ('py', '1.9.0', {
+        'checksums': ['9ca6883ce56b4e8da7e79ac18787889fa5206c79dcc67fb065376cd2fe03f342'],
+    }),
+    ('scandir', '1.10.0', {
+        'checksums': ['4d4631f6062e658e9007ab3149a9b914f3548cb38bfb021c64f39a025ce578ae'],
+    }),
+    ('pathlib2', '2.3.5', {
+        'checksums': ['6cd9a47b597b37cc57de1c05e56fb1a1c9cc9fab04fe78c29acd090418529868'],
+    }),
+    ('zipp', '3.3.0', {
+        'checksums': ['64ad89efee774d1897a58607895d80789c59778ea02185dd846ac38394a8642b'],
+    }),
+    ('pluggy', '0.13.1', {
+        'checksums': ['15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0'],
+    }),
+    ('more-itertools', '8.5.0', {
+        'checksums': ['6f83822ae94818eae2612063a5101a7311e68ae8002005b5e05f03fd74a86a20'],
+    }),
+    ('attrs', '20.2.0', {
+        'modulename': 'attr',
+        'checksums': ['26b54ddbbb9ee1d34d5d3668dd37d6cf74990ab23c828c2888dccdceee395594'],
+    }),
+    ('wcwidth', '0.2.5', {
+        'checksums': ['c4d647b99872929fdb7bdcaa4fbe7f01413ed3d98077df798530e5b04f116c83'],
+    }),
+    ('iniconfig', '1.0.1', {
+        'checksums': ['e5f92f89355a67de0595932a6c6c02ab4afddc6fcdc0bfc5becd0d60884d3f69'],
+    }),
+    ('pytest', '6.1.1', {
+        'checksums': ['8f593023c1a0f916110285b6efd7f99db07d59546e3d8c36fc60e2ab05d3be92'],
+    }),
+    ('MarkupSafe', '1.1.1', {
+        'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
+    }),
+    ('Jinja2', '2.11.2', {
+        'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
+    }),
+    ('packaging', '20.4', {
+        'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'],
+    }),
+    ('sphinxcontrib-websupport', '1.2.4', {
+        'modulename': 'sphinxcontrib.websupport',
+        'checksums': ['4edf0223a0685a7c485ae5a156b6f529ba1ee481a1417817935b20bde1956232'],
+    }),
+    ('Pygments', '2.7.1', {
+        'checksums': ['926c3f319eda178d1bd90851e4317e6d8cdb5e292a3386aac9bd75eca29cf9c7'],
+    }),
+    ('imagesize', '1.2.0', {
+        'checksums': ['b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1'],
+    }),
+    ('docutils', '0.16', {
+        'checksums': ['c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc'],
+    }),
+    ('snowballstemmer', '2.0.0', {
+        'checksums': ['df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52'],
+    }),
+    ('Babel', '2.8.0', {
+        'checksums': ['1aac2ae2d0d8ea368fa90906567f5c08463d98ade155c0c4bfedd6a0f7160e38'],
+    }),
+    ('alabaster', '0.7.12', {
+        'checksums': ['a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02'],
+    }),
+    ('sphinxcontrib-applehelp', '1.0.2', {
+        'modulename': 'sphinxcontrib.applehelp',
+        'checksums': ['a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58'],
+    }),
+    ('sphinxcontrib-devhelp', '1.0.2', {
+        'modulename': 'sphinxcontrib.devhelp',
+        'checksums': ['ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4'],
+    }),
+    ('sphinxcontrib-htmlhelp', '1.0.3', {
+        'modulename': 'sphinxcontrib.htmlhelp',
+        'checksums': ['e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b'],
+    }),
+    ('sphinxcontrib-jsmath', '1.0.1', {
+        'modulename': 'sphinxcontrib.jsmath',
+        'checksums': ['a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8'],
+    }),
+    ('sphinxcontrib-qthelp', '1.0.3', {
+        'modulename': 'sphinxcontrib.qthelp',
+        'checksums': ['4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72'],
+    }),
+    ('sphinxcontrib-serializinghtml', '1.1.4', {
+        'modulename': 'sphinxcontrib.serializinghtml',
+        'checksums': ['eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc'],
+    }),
+    ('Sphinx', '3.2.1', {
+        'checksums': ['321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8'],
+    }),
+    ('sphinx-bootstrap-theme', '0.7.1', {
+        'checksums': ['571e43ccb76d4c6c06576aa24a826b6ebc7adac45a5b54985200128806279d08'],
+    }),
+    ('colorama', '0.4.3', {
+        'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'],
+    }),
+    ('click', '7.1.2', {
+        'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
+    }),
+    ('psutil', '5.7.2', {
+        'checksums': ['90990af1c3c67195c44c9a889184f84f5b2320dce3ee3acbd054e3ba0b4a7beb'],
+    }),
+    ('future', '0.18.2', {
+        'checksums': ['b1bead90b70cf6ec3f0710ae53a525360fa360d306a86583adc6bf83a4db537d'],
+    }),
+    ('sortedcontainers', '2.2.2', {
+        'checksums': ['4e73a757831fc3ca4de2859c422564239a31d8213d09a2a666e375807034d2ba'],
+    }),
+    ('intervaltree', '3.1.0', {
+        'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'],
+    }),
+    ('pytoml', '0.1.21', {
+        'checksums': ['8eecf7c8d0adcff3b375b09fe403407aa9b645c499e5ab8cac670ac4a35f61e7'],
+    }),
+    ('flit-core', '3.0.0', {
+        'source_tmpl': 'flit_core-%(version)s.tar.gz',
+        'checksums': ['a465052057e2d6d957e6850e9915245adedfc4fd0dd5737d0791bf3132417c2d'],
+    }),
+    ('flit', '3.0.0', {
+        'checksums': ['b4fe0f84a1ffbf125d003e253ec98c0b6e3e31290b31fba3ad22d28588c20893'],
+    }),
+    ('regex', '2020.10.11', {
+        'checksums': ['463e770c48da76a8da82b8d4a48a541f314e0df91cbb6d873a341dbe578efafd'],
+    }),
+    ('intreehooks', '1.0', {
+        'checksums': ['87e600d3b16b97ed219c078681260639e77ef5a17c0e0dbdd5a302f99b4e34e1'],
+    }),
+    ('crashtest', '0.3.1', {
+        'use_pip': False,
+        'checksums': ['42ca7b6ce88b6c7433e2ce47ea884e91ec93104a4b754998be498a8e6c3d37dd'],
+    }),
+    ('pylev', '1.3.0', {
+        'checksums': ['063910098161199b81e453025653ec53556c1be7165a9b7c50be2f4d57eae1c3'],
+    }),
+    ('pastel', '0.2.1', {
+        'use_pip': False,
+        'checksums': ['e6581ac04e973cac858828c6202c1e1e81fee1dc7de7683f3e1ffe0bfd8a573d'],
+    }),
+    ('clikit', '0.6.2', {
+        'use_pip': False,
+        'checksums': ['442ee5db9a14120635c5990bcdbfe7c03ada5898291f0c802f77be71569ded59'],
+    }),
+    ('jeepney', '0.4.3', {
+        'use_pip': False,
+        'checksums': ['3479b861cc2b6407de5188695fa1a8d57e5072d7059322469b62628869b8e36e'],
+    }),
+    ('SecretStorage', '3.1.2', {
+        'checksums': ['15da8a989b65498e29be338b3b279965f1b8f09b9668bd8010da183024c8bff6'],
+    }),
+    ('keyring', '21.4.0', {
+        'modulename': False,  # Doesn't work properly if HOME directory contains keys
+        'checksums': ['9aeadd006a852b78f4b4ef7c7556c2774d2432bbef8ee538a3e9089ac8b11466'],
+    }),
+    ('keyrings.alt', '4.0.0', {
+        'modulename': False,  # Doesn't work properly if HOME directory contains keys
+        'checksums': ['f70ef01a8f2b968b83643db370a1e85bc0e4bc8b358f9661504279afb019d21d'],
+    }),
+    ('tomlkit', '0.7.0', {
+        'use_pip': False,
+        'checksums': ['ac57f29693fab3e309ea789252fcce3061e19110085aa31af5446ca749325618'],
+    }),
+    ('shellingham', '1.3.2', {
+        'checksums': ['576c1982bea0ba82fb46c36feb951319d7f42214a82634233f58b40d858a751e'],
+    }),
+    ('requests-toolbelt', '0.9.1', {
+        'checksums': ['968089d4584ad4ad7c171454f0a5c6dac23971e9472521ea3b6d49d610aa6fc0'],
+    }),
+    ('pyrsistent', '0.17.3', {
+        'checksums': ['2e636185d9eb976a18a8a8e96efce62f2905fea90041958d8cc2a189756ebf3e'],
+    }),
+    ('pkginfo', '1.5.0.1', {
+        'checksums': ['7424f2c8511c186cd5424bbf31045b77435b37a8d604990b79d4e70d741148bb'],
+    }),
+    ('pexpect', '4.8.0', {
+        'checksums': ['fc65a43959d153d0114afe13997d439c22823a27cefceb5ff35c2178c6784c0c'],
+    }),
+    ('jsonschema', '3.2.0', {
+        'checksums': ['c8a85b28d377cc7737e46e2d9f2b4f44ee3c0e1deac6bf46ddefc7187d30797a'],
+    }),
+    ('simplejson', '3.17.2', {
+        'checksums': ['75ecc79f26d99222a084fbdd1ce5aad3ac3a8bd535cd9059528452da38b68841'],
+    }),
+    ('webencodings', '0.5.1', {
+        'checksums': ['b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923'],
+    }),
+    ('html5lib', '1.1', {
+        'checksums': ['b2e5b40261e20f354d198eae92afc10d750afb487ed5e50f9c4eaf07c184146f'],
+    }),
+    ('cleo', '0.8.1', {
+        'use_pip': False,
+        'checksums': ['3d0e22d30117851b45970b6c14aca4ab0b18b1b53c8af57bed13208147e4069f'],
+    }),
+    ('cachy', '0.3.0', {
+        'checksums': ['186581f4ceb42a0bbe040c407da73c14092379b1e4c0e327fdb72ae4a9b269b1'],
+    }),
+    ('msgpack', '1.0.0', {
+        'checksums': ['9534d5cc480d4aff720233411a1f765be90885750b07df772380b34c10ecb5c0'],
+    }),
+    ('CacheControl', '0.12.6', {
+        'checksums': ['be9aa45477a134aee56c8fac518627e1154df063e85f67d4f83ce0ccc23688e8'],
+    }),
+    ('ptyprocess', '0.6.0', {
+        'use_pip': False,
+        'checksums': ['923f299cc5ad920c68f2bc0bc98b75b9f838b93b599941a6b63ddbc2476394c0'],
+    }),
+    ('lockfile', '0.12.2', {
+        'checksums': ['6aed02de03cba24efabcd600b30540140634fc06cfa603822d508d5361e9f799'],
+    }),
+    ('poetry-core', '1.0.0', {
+        'modulename': 'poetry.core',
+        'checksums': ['6a664ff389b9f45382536f8fa1611a0cb4d2de7c5a5c885db1f0c600cd11fbd5'],
+    }),
+    ('poetry', '1.1.3', {
+        'checksums': ['49eae89e2c44b0323214d0bbcefc21ebe3a19baa44db98eefabd4db9e82c7253'],
+    }),
+    ('fsspec', '0.8.4', {
+        'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'],
+    }),
+    ('threadpoolctl', '2.1.0', {
+        'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'],
+    }),
+    ('simplegeneric', '0.8.1', {
+        'source_tmpl': 'simplegeneric-%(version)s.zip',
+        'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'],
+    }),
+]
+
+moduleclass = 'lang'
--- a/p/pybind11/pybind11-2.6.0-GCCcore-9.3.0.eb
+++ b/p/pybind11/pybind11-2.6.0-GCCcore-9.3.0.eb
@ -0,0 +1,26 @@
+# IT4Innovations 2021
+# LK
+
+name = 'pybind11'
+version = '2.6.0'
+
+homepage = 'https://pybind11.readthedocs.io'
+description = """pybind11 is a lightweight header-only library that exposes C++ types in Python and vice versa,
+ mainly to create Python bindings of existing C++ code."""
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+
+source_urls = ['https://github.com/pybind/pybind11/archive/']
+sources = ['v%(version)s.tar.gz']
+checksums = ['90b705137b69ee3b5fc655eaca66d0dc9862ea1759226f7ccd3098425ae69571']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('CMake', '3.18.4'),
+    ('Eigen', '3.3.8'),
+]
+dependencies = [('Python', '3.8.6')]
+
+configopts = "-DPYTHON_EXECUTABLE=$EBROOTPYTHON/bin/python"
+
+moduleclass = 'lib'
--- a/s/SQLite/SQLite-3.33.0-GCCcore-9.3.0.eb
+++ b/s/SQLite/SQLite-3.33.0-GCCcore-9.3.0.eb
@ -0,0 +1,43 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'SQLite'
+version = '3.33.0'
+local_filename_version = '3330000'
+
+homepage = 'https://www.sqlite.org/'
+description = "SQLite: SQL Database Engine in a C Library"
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.%(namelower)s.org/2020/']
+sources = ['%%(namelower)s-autoconf-%s.tar.gz' % (local_filename_version)]
+checksums = ['106a2c48c7f75a298a7557bcc0d5f4f454e5b43811cc738b7ca294d6956bbb15']
+
+builddependencies = [
+    ('binutils', '2.34'),
+]
+dependencies = [
+    ('libreadline', '8.0'),
+    ('Tcl', '8.6.10'),
+]
+
+# enable additional APIs that provide access to meta-data about tables and queries
+# needed for GDAL when it used as a dep for QGIS
+buildopts = 'CC="$CC" CFLAGS="$CFLAGS -DSQLITE_ENABLE_COLUMN_METADATA"'
+
+
+sanity_check_paths = {
+    'files': ['bin/sqlite3', 'include/sqlite3ext.h', 'include/sqlite3.h',
+              'lib/libsqlite3.a', 'lib/libsqlite3.%s' % SHLIB_EXT],
+    'dirs': ['lib/pkgconfig'],
+}
+
+sanity_check_commands = [
+    'sqlite3 --version | grep ^%(version)s',
+]
+
+moduleclass = 'devel'
--- a/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020a.eb
+++ b/s/SciPy-bundle/SciPy-bundle-2020.11-intel-2020a.eb
@ -0,0 +1,68 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonBundle'
+
+name = 'SciPy-bundle'
+version = '2020.11'
+
+homepage = 'https://python.org/'
+description = "Bundle of Python packages for scientific software"
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'pic': True, 'lowopt': True}
+
+builddependencies = [('hypothesis', '5.41.2')]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('pybind11', '2.6.0'),  # required by scipy
+]
+
+use_pip = True
+
+exts_default_options = {'source_urls': [PYPI_SOURCE]}
+
+# order is important!
+exts_list = [
+    ('numpy', '1.19.4', {
+        'source_tmpl': '%(name)s-%(version)s.zip',
+        'patches': [
+            'numpy-1.18.2-mkl.patch',
+            'numpy-1.19.4_disable-broken-test.patch',
+        ],
+        'checksums': [
+            '141ec3a3300ab89c7f2b0775289954d193cc8edb621ea05f99db9cb181530512',  # numpy-1.19.4.zip
+            'ea25ad5c0148c1398d282f0424e642fb9815a1a80f4512659b018e2adc378bcf',  # numpy-1.18.2-mkl.patch
+            # numpy-1.19.4_disable-broken-test.patch
+            '9cc8bbd106ecba603254536101f53fdc200e81d43ca4800b5a84be9b645e9320',
+        ],
+    }),
+    ('scipy', '1.5.4', {
+        'checksums': ['4a453d5e5689de62e5d38edf40af3f17560bfd63c9c5bd228c18c1f99afa155b'],
+    }),
+    ('mpi4py', '3.0.3', {
+        'checksums': ['012d716c8b9ed1e513fcc4b18e5af16a8791f51e6d1716baccf988ad355c5a1f'],
+    }),
+    ('numexpr', '2.7.1', {
+        'checksums': ['b0d239d9827e1bcee08344fd05835823bc60aff97232e35a928214d03ff802b1'],
+    }),
+    ('Bottleneck', '1.3.2', {
+        'checksums': ['20179f0b66359792ea283b69aa16366419132f3b6cf3adadc0c48e2e8118e573'],
+    }),
+    ('pandas', '1.1.4', {
+        'checksums': ['a979d0404b135c63954dea79e6246c45dd45371a88631cdbb4877d844e6de3b6'],
+        # strip out use of -Werror to avoid failing compilation due to Intel compiler warning
+        'preinstallopts': """sed -i 's@extra_compile_args = \["-Werror"\]@extra_compile_args = []@g' setup.py && """,
+    }),
+    ('mpmath', '1.1.0', {
+        'checksums': ['fc17abe05fbab3382b61a123c398508183406fa132e0223874578e20946499f6'],
+    }),
+    ('deap', '1.3.1', {
+        'checksums': ['11f54493ceb54aae10dde676577ef59fc52d52f82729d5a12c90b0813c857a2f'],
+    }),
+]
+
+sanity_pip_check = True
+
+moduleclass = 'lang'
--- a/s/spglib-python/spglib-python-1.16.0-intel-2020a.eb
+++ b/s/spglib-python/spglib-python-1.16.0-intel-2020a.eb
@ -0,0 +1,33 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'PythonPackage'
+
+name = 'spglib-python'
+version = '1.16.0'
+
+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': 'intel', 'version': '2020a'}
+
+source_urls = ['https://pypi.python.org/packages/source/%(nameletter)s/spglib']
+sources = ['spglib-%(version)s.tar.gz']
+checksums = ['94d056e48e7e6fe2e6fe4161471e774ac03221a6225fd83d551d3184220c1edf']
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('SciPy-bundle', '2020.11'),
+]
+
+# required because we're building a Python package using Intel compilers on top of Python built with GCC
+check_ldshared = True
+
+download_dep_fail = True
+use_pip = True
+
+sanity_pip_check = True
+
+options = {'modulename': 'spglib'}
+
+moduleclass = 'chem'
--- a/t/Tkinter/Tkinter-3.8.6-GCCcore-9.3.0.eb
+++ b/t/Tkinter/Tkinter-3.8.6-GCCcore-9.3.0.eb
@ -0,0 +1,28 @@
+# IT4Innovations 2021
+# LK
+
+name = 'Tkinter'
+version = '3.8.6'
+
+homepage = 'https://python.org/'
+description = "Tkinter module, built with the Python buildsystem"
+
+toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.python.org/ftp/python/%(version)s/']
+sources = ['Python-%(version)s.tgz']
+checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21']
+
+builddependencies = [
+    ('binutils', '2.34'),
+    ('libffi', '3.3'),
+]
+
+dependencies = [
+    ('Python', '3.8.6'),
+    ('Tk', '8.6.10'),
+    ('zlib', '1.2.11'),
+]
+
+moduleclass = 'lang'