Merge branch 'it4i-karolina'

c/CMake/CMake-3.18.4.eb

@@ -0,0 +1,33 @@
+# 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 = SYSTEM
+
+source_urls = ['https://www.cmake.org/files/v%(version_major_minor)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['597c61358e6a92ecbfad42a9b5321ddd801fc7e7eca08441307c9138382d4f77']
+
+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'

c/CMake/CMake-3.20.1.eb

@@ -0,0 +1,29 @@
+# IT4Innovations
+# LK 2021
+
+name = 'CMake'
+version = '3.20.1'
+
+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 = SYSTEM
+
+source_urls = ['https://www.cmake.org/files/v%(version_major_minor)s']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['3f1808b9b00281df06c91dd7a021d7f52f724101000da7985a401678dfe035b0']
+
+dependencies = [
+    ('ncurses', '6.2'),
+    ('zlib', '1.2.11'),
+    ('bzip2', '1.0.8'),
+    ('cURL', '7.76.0'),
+    ('libarchive', '3.5.1'),
+    ('OpenSSL', '1.1', '', True),
+]
+
+moduleclass = 'devel'

c/cURL/cURL-7.72.0.eb

@@ -0,0 +1,46 @@
+# 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 = SYSTEM
+
+source_urls = ['https://curl.haxx.se/download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d4d5899a3868fbb6ae1856c3e55a32ce35913de3956d1973caccd37bd0174fa2']
+
+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'

c/cURL/cURL-7.76.0.eb

@@ -0,0 +1,42 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'cURL'
+version = '7.76.0'
+
+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 = SYSTEM
+
+source_urls = ['https://curl.haxx.se/download/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['3b4378156ba09e224008e81dcce854b7ce4d182b1f9cfb97fe5ed9e9c18c6bd3']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('OpenSSL', '1.1', '', True),
+]
+
+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'

e/expat/expat-2.2.9.eb

@@ -0,0 +1,34 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'expat'
+version = '2.2.9'
+
+homepage = 'https://libexpat.github.io'
+
+description = """
+ Expat is an XML parser library written in C. It is a stream-oriented parser
+ in which an application registers handlers for things the parser might find
+ in the XML document (like start tags)
+"""
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = ['https://fossies.org/linux/www/']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['f1063084dc4302a427dabcca499c8312b3a32a29b7d2506653ecc8f950a9a237']
+
+# Since expat 2.2.6, docbook2X is needed to produce manpage of xmlwf.
+# Docbook2X needs XML-Parser and XML-Parser needs expat.
+# -> circular dependency. "--without-docbook" breaks this circle.
+configopts = ['--without-docbook']
+
+sanity_check_paths = {
+    'files': ['include/expat.h', 'lib/libexpat.a', 'lib/libexpat.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'tools'

f/fontconfig/fontconfig-2.13.93.eb

@@ -0,0 +1,41 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'fontconfig'
+version = '2.13.93'
+
+homepage = 'https://www.freedesktop.org/wiki/Software/fontconfig/'
+
+description = """
+ Fontconfig is a library designed to provide system-wide font configuration,
+ customization and application access.
+"""
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = ['https://www.freedesktop.org/software/fontconfig/release/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['0f302a18ee52dde0793fe38b266bf269dfe6e0c0ae140e30d72c6cca5dc08db5']
+
+builddependencies = [
+    ('gperf', '3.1'),
+    ('pkg-config', '0.29.2'),
+]
+
+dependencies = [
+    ('expat', '2.2.9'),
+    ('freetype', '2.10.4'),
+    ('util-linux', '2.36'),
+]
+
+configopts = '--disable-docs '
+
+sanity_check_paths = {
+    'files': ['include/fontconfig/fontconfig.h', 'lib/libfontconfig.%s' % SHLIB_EXT],
+    'dirs': []
+}
+
+moduleclass = 'vis'

f/freetype/freetype-2.10.4.eb

@@ -0,0 +1,41 @@
+# IT4Innovations 
+# LK 2021
+
+name = 'freetype'
+version = '2.10.4'
+
+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 = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = [
+    GNU_SAVANNAH_SOURCE,
+    SOURCEFORGE_SOURCE,
+]
+sources = [SOURCE_TAR_GZ]
+checksums = ['5eab795ebb23ac77001cfb68b7d4d50b5d6c7469247b0b01b2c953269f658dac']
+
+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'

g/gnuplot/gnuplot-5.2.3.eb

@@ -12,10 +12,10 @@ sources = [SOURCE_TAR_GZ]
 source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')]
 
 dependencies = [
-    ('cairo', '1.14.12'),
+#    ('cairo', '1.14.12'),
     ('libjpeg-turbo', '1.5.3'),
     ('libpng', '1.6.34'),
-    ('libgd', '2.2.5'),
+#    ('libgd', '2.2.5'),
     #    ('Pango', '1.42.1'),
     #    ('libcerf', '1.5'),
     #    ('Qt', '4.8.7'),

g/gnuplot/gnuplot-5.2.8.eb

@@ -13,16 +13,16 @@ toolchain = SYSTEM
 sources = [SOURCE_TAR_GZ]
 source_urls = [('http://sourceforge.net/projects/gnuplot/files', 'download')]
 
-#dependencies = [
+dependencies = [
 #    ('cairo', '1.14.12'),
-#    ('libjpeg-turbo', '1.5.3'),
-#    ('libpng', '1.6.34'),
-#    ('libgd', '2.2.5'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('libpng', '1.6.37'),
+    ('libgd', '2.3.1'),
 #    ('Pango', '1.42.1'),
 #    ('libcerf', '1.5'),
 #    ('Qt', '4.8.7'),
 #    ('LibTIFF', '4.0.7'),
-#]
+]
 
 #configopts = '--with-qt=qt4 '
 

h/HDF5/HDF5-1.10.6-foss-2020b-parallel.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 2021
+# LK
+
+name = 'HDF5'
+version = '1.10.6'
+versionsuffix = '-parallel'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [
+    'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'

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

@@ -0,0 +1,31 @@
+# IT4Innpvations 2021
+# LK
+
+name = 'HDF5'
+version = '1.10.6'
+
+homepage = 'https://portal.hdfgroup.org/display/support'
+description = """HDF5 is a data model, library, and file format for storing and managing data.
+ It supports an unlimited variety of datatypes, and is designed for flexible
+ and efficient I/O and for high volume and complex data."""
+
+toolchain = {'name': 'iimpi', 'version': '2020a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['5f9a3ee85db4ea1d3b1fa9159352aebc2af72732fc2f58c96a3f0768dba0e9aa']
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
+moduleclass = 'data'

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

@@ -15,6 +15,11 @@ source_urls = [
     'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
 sources = [SOURCELOWER_TAR_GZ]
 
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
 configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
 
 dependencies = [

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

@@ -19,6 +19,11 @@ dependencies = [
     ('Szip', '2.1.1'),
 ]
 
-configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enable-cxx'
+configopts = '--enable-fortran --enable-fortran 2003 --enable-fortran2003 --enable-cxx '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
 
 moduleclass = 'data'

h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 2021
+# LK
+
+name = 'HDF5'
+version = '1.10.6'
+versionsuffix = '-parallel'
+
+homepage = 'http://www.hdfgroup.org/HDF5/'
+description = """HDF5 is a unique technology suite that makes possible the management of
+ extremely large and local_complex data collections."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+source_urls = [
+    'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
+sources = [SOURCELOWER_TAR_GZ]
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+  prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
+
+configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx'
+
+dependencies = [
+    ('zlib', '1.2.11'),
+    ('Szip', '2.1.1'),
+]
+
+moduleclass = 'data'

i/iimpi/iimpi-2020a.eb

@@ -0,0 +1,20 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'Toolchain'
+
+name = 'iimpi'
+version = '2020a'
+
+homepage = 'https://software.intel.com/parallel-studio-xe'
+description = """Intel C/C++ and Fortran compilers, alongside Intel MPI."""
+
+toolchain = SYSTEM
+
+local_compver = '2020.1.217'
+dependencies = [
+    ('iccifort', local_compver),
+    ('impi', '2019.9.304', '', ('iccifort', local_compver)),
+]
+
+moduleclass = 'toolchain'

i/impi/impi-2018.4.274-iccifort-2019.1.144-GCC-8.2.0-2.31.1.eb

@@ -0,0 +1,38 @@
+# IT4Innovations 2021
+# LK
+
+name = 'impi'
+version = '2018.4.274'
+
+homepage = 'https://software.intel.com/en-us/intel-mpi-library/'
+description = "Intel MPI Library, compatible with MPICH ABI"
+
+toolchain = {'name': 'iccifort', 'version': '2019.1.144-GCC-8.2.0-2.31.1'}
+
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/13651/']
+sources = ['l_mpi_%(version)s.tgz']
+checksums = ['a1114b3eb4149c2f108964b83cad02150d619e50032059d119ac4ffc9d5dd8e0']
+
+dontcreateinstalldir = True
+
+components = ['intel-mpi', 'intel-psxe', 'intel-imb']
+
+dependencies = [
+    # needed by libfabric provider MLX introduced in Intel MPI v2019.6,
+    # https://software.intel.com/en-us/articles/improve-performance-and-stability-with-intel-mpi-library-on-infiniband
+    ('UCX', '1.9.0'),
+]
+
+# set up all the mpi commands to default to intel compilers
+# set_mpi_wrappers_all = True
+
+postinstallcmds = [
+    'ln -s %(installdir)s/lib64/libmpi.so  %(installdir)s/lib64/libmpich.so',
+    'ln -s %(installdir)s/lib64/libmpigc4.so  %(installdir)s/lib64/libmpichcxx.so',
+    'ln -s %(installdir)s/lib64/libmpigf.so %(installdir)s/lib64/libfmpich.so',
+    'ln -s %(installdir)s/lib64/libmpigf.so %(installdir)s/lib64/libmpichf90.so',
+    'ln -s %(installdir)s/lib64/libmpi.so %(installdir)s/lib64/libmpl.so',
+    'ln -s %(installdir)s/lib64/libmpi.so %(installdir)s/lib64/libopa.so'
+]
+
+moduleclass = 'mpi'

i/impi/impi-2019.9.304-iccifort-2020.1.217.eb

@@ -0,0 +1,35 @@
+# IT4Innovations 2021
+# LK
+
+name = 'impi'
+version = '2019.9.304'
+
+homepage = 'https://software.intel.com/en-us/intel-mpi-library/'
+description = "Intel MPI Library, compatible with MPICH ABI"
+
+toolchain = {'name': 'iccifort', 'version': '2020.1.217'}
+
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/17263/']
+sources = ['l_mpi_%(version)s.tgz']
+checksums = ['618a5dc2de54306645e6428c5eb7d267b54b11b5a83dfbcad7d0f9e0d90bb2e7']
+
+dependencies = [
+    # needed by libfabric provider MLX introduced in Intel MPI v2019.6,
+    # https://software.intel.com/en-us/articles/improve-performance-and-stability-with-intel-mpi-library-on-infiniband
+    ('UCX', '1.9.0'),
+]
+
+dontcreateinstalldir = True
+
+components = ['intel-mpi', 'intel-psxe', 'intel-imb']
+
+# set up all the mpi commands to default to intel compilers
+set_mpi_wrappers_all = True
+
+import os
+if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
+   modextravars = {'I_MPI_OFI_PROVIDER': 'MLX',
+                'FI_PROVIDER': 'verbs',
+   }
+
+moduleclass = 'mpi'

i/intel/intel-2020a.eb

@@ -0,0 +1,24 @@
+# IT4Innovations
+# LK 2021
+
+easyblock = 'Toolchain'
+
+name = 'intel'
+version = '2020a'
+
+homepage = 'https://easybuild.readthedocs.io/en/master/Common-toolchains.html#intel-toolchain'
+description = "Compiler toolchain including Intel compilers, Intel MPI and Intel Math Kernel Library (MKL)."
+
+toolchain = SYSTEM
+
+local_compver = '2020.1.217'
+local_gccver = '9.3.0'
+dependencies = [
+    ('GCCcore', local_gccver),
+    ('binutils', '2.34', '', ('GCCcore', local_gccver)),
+    ('iccifort', local_compver),
+    ('impi', '2019.9.304', '', ('iccifort', local_compver)),
+    ('imkl', local_compver, '', ('iimpi', version)),
+]
+
+moduleclass = 'toolchain'

i/iomkl/iomkl-2020b.eb

@@ -0,0 +1,20 @@
+easyblock = "Toolchain"
+
+name = 'iomkl'
+version = '2020b'
+
+homepage = 'https://software.intel.com/en-us/intel-cluster-toolkit-compiler/'
+description = """Intel Cluster Toolchain Compiler Edition provides Intel C/C++ and Fortran compilers, Intel MKL &
+ OpenMPI."""
+
+toolchain = SYSTEM
+
+local_compver = '2020.4.304'
+
+dependencies = [
+    ('iccifort', local_compver),
+    ('OpenMPI', '4.0.5', '', ('iccifort', local_compver)),
+    ('imkl', local_compver, '', ('iompi', version)),
+]
+
+moduleclass = 'toolchain'

l/libarchive/libarchive-3.4.3.eb

@@ -0,0 +1,26 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'libarchive'
+version = '3.4.3'
+
+homepage = 'https://www.libarchive.org/'
+
+description = """
+ Multi-format archive and compression library
+"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://www.libarchive.org/downloads/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['ee1e749213c108cb60d53147f18c31a73d6717d7e3d2481c157e1b34c881ea39']
+
+sanity_check_paths = {
+    'files': ['include/archive.h', 'lib/libarchive.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'share/man/man3'],
+}
+
+moduleclass = 'tools'

l/libarchive/libarchive-3.5.1.eb

@@ -0,0 +1,31 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'libarchive'
+version = '3.5.1'
+
+homepage = 'https://www.libarchive.org/'
+
+description = """
+ Multi-format archive and compression library
+"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://www.libarchive.org/downloads/']
+sources = [SOURCE_TAR_GZ]
+checksums = ['9015d109ec00bb9ae1a384b172bf2fc1dff41e2c66e5a9eeddf933af9db37f5a']
+
+builddependencies = [
+    ('XZ', '5.2.5'),
+    ('OpenSSL', '1.1', '', True),
+]
+
+sanity_check_paths = {
+    'files': ['include/archive.h', 'lib/libarchive.%s' % SHLIB_EXT],
+    'dirs': ['bin', 'share/man/man3'],
+}
+
+moduleclass = 'tools'

l/libgd/libgd-2.3.1.eb

@@ -0,0 +1,34 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'libgd'
+version = '2.3.1'
+
+homepage = 'https://libgd.github.io/'
+description = "GD is an open source code library for the dynamic creation of images by programmers."
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/libgd/libgd/releases/download/gd-%(version)s/']
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['e904a35fd3379ddb2d7c64f929b7cbdf0422863646dae252be0029b9e47c9fe3']
+
+dependencies = [
+    ('fontconfig', '2.13.93'),
+    ('libjpeg-turbo', '2.0.6'),
+    ('libpng', '1.6.37'),
+    ('zlib', '1.2.11'),
+]
+
+configopts = "--with-fontconfig=$EBROOTFONTCONFIG --with-jpeg=$EBROOTLIBJPEGMINTURBO "
+configopts += "--with-png=$EBROOTLIBPNG --with-zlib=$EBROOTZLIB"
+
+sanity_check_paths = {
+    'files': ["lib/libgd.a", "lib/libgd.%s" % SHLIB_EXT],
+    'dirs': ["bin", "include"],
+}
+
+moduleclass = 'lib'

l/libjpeg-turbo/libjpeg-turbo-2.0.6.eb

@@ -0,0 +1,44 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'CMakeMake'
+
+name = 'libjpeg-turbo'
+version = '2.0.6'
+
+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 = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = [SOURCEFORGE_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['d74b92ac33b0e3657123ddcf6728788c90dc84dcb6a52013d758af3c4af481bb']
+
+builddependencies = [
+    ('CMake', '3.20.1'),
+]
+
+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'

l/libsndfile/libsndfile-1.0.28.eb

@@ -1,3 +1,6 @@
+# IT4Innovations 
+# LK 2021
+
 easyblock = 'ConfigureMake'
 
 name = 'libsndfile'
@@ -13,8 +16,6 @@ source_urls = ['http://www.mega-nerd.com/libsndfile/files/']
 sources = [SOURCE_TAR_GZ]
 checksums = ['1ff33929f042fa333aed1e8923aa628c3ee9e1eb85512686c55092d1e5a9dfa9']
 
-builddependencies = [('binutils', '2.31.1')]
-
 sanity_check_paths = {
     'files': [
         'include/sndfile.h',

m/MATLAB/README.md

@@ -0,0 +1,36 @@
+This example uses Matlab 2018a and MATLAB-2018a.eb  
+Steps to install Matlab:
+* Install the appropriate Java install which requires manual download. See Java documentation for install.
+* Matlab needs a "File Installation Key". There are a few options available:
+   * Your Matlab license should have a "`File Installation Key`" in under "`Advanced Options`" in the "`Install and Activate`" tab of your "`License Center`".
+     This will only install the products associated with this license.
+   * If you need to install all of the toolboxes to support multiple licenses Mathworks can enable a "`All Product File Installation Key`".
+     This will install all of the client products but will not install server products like MDCS.
+     A second manual installation on top of the first will be required.
+   * If you have a server product key, like MDCS, the "`File Installation Key`" may not install client products like Matlab Compilers.
+     A second manual installation on top of the first will be required.
+* Edit the easyconfig file (`MATLAB-2018a.eb`).
+   * Update the version of Java to match the version installed in step 1.
+   * Add the following three lines
+   ```
+   # This string could be really long
+   key = 'XXXXX-XXXXX-XXXXX-XXXXX-XXXXX-XXXXX'
+   license_server = '<IP or FQDN>'
+   license_server_port = '<port>'
+   ```
+* Download both ISO files from Mathworks.
+* Create the tar file needed for install.
+   ```
+   $ mkdir R2018a
+   $ mount -o loop,ro R2018a_glnxa64_dvd1.iso /mnt/
+   $ rsync -avHlP /mnt/ R2018a/
+   $ umount /mnt
+   $ mount -o loop,ro R2018a_glnxa64_dvd2.iso /mnt/
+   $ rsync -avHlP /mnt/ R2018a/
+   $ umount /mnt
+   $ tar -zcvf /my/easybuild/download/path/matlab-2018a.tar.gz R2018a
+   ```
+* Install with EasyBuild
+   ```
+   $ eb MATLAB-2018a.eb -r
+   ```

m/mkl/mkl-2020.0.166.eb

@@ -1,7 +1,8 @@
-# IT4Innovations 2020
+# IT4Innovations 2021
+# LK
 
 name = 'mkl'
-version = '2020.0.166'
+version = '2020.4.304'
 
 homepage = 'http://software.intel.com/en-us/intel-mkl/'
 description = """Intel Math Kernel Library is a library of highly optimized,
@@ -11,7 +12,9 @@ description = """Intel Math Kernel Library is a library of highly optimized,
 
 toolchain = SYSTEM
 
+source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/tec/16917/']
 sources = ['l_mkl_%(version)s.tgz']
+checksums = ['2314d46536974dbd08f2a4e4f9e9a155dc7e79e2798c74e7ddfaad00a5917ea5']
 
 dontcreateinstalldir = 'True'
 

m/mkl/mkl-2020.4.304.eb

@@ -0,0 +1,33 @@
+# IT4Innovations 2020
+
+name = 'mkl'
+version = '2020.0.166'
+
+homepage = 'http://software.intel.com/en-us/intel-mkl/'
+description = """Intel Math Kernel Library is a library of highly optimized,
+ extensively threaded math routines for science, engineering, and financial
+ applications that require maximum performance. Core math functions include
+ BLAS, LAPACK, ScaLAPACK, Sparse Solvers, Fast Fourier Transforms, Vector Math, and more."""
+
+toolchain = SYSTEM
+
+sources = ['l_mkl_%(version)s.tgz']
+
+dontcreateinstalldir = 'True'
+
+interfaces = False
+
+postinstallcmds = [
+    # extract the examples
+    'tar xvzf %(installdir)s/mkl/examples/examples_cluster_c.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_cluster_f.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_core_c.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_core_f.tgz -C %(installdir)s/mkl/examples/',
+    'tar xvzf %(installdir)s/mkl/examples/examples_f95.tgz -C %(installdir)s/mkl/examples/',
+]
+
+modextravars = {
+    'MKL_EXAMPLES': '%(installdir)s/mkl/examples/',
+}
+
+moduleclass = 'numlib'

n/NASM/NASM-2.15.05.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2021
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'NASM'
+version = '2.15.05'
+
+homepage = 'https://www.nasm.us/'
+
+description = """NASM: General-purpose x86 assembler"""
+
+toolchain = SYSTEM
+
+source_urls = ['https://www.nasm.us/pub/nasm/releasebuilds/%(version)s']
+sources = [SOURCELOWER_TAR_BZ2]
+checksums = ['3c4b8339e5ab54b1bcb2316101f8985a5da50a3f9e504d43fa6f35668bee2fd0']
+
+sanity_check_paths = {
+    'files': ['bin/nasm'],
+    'dirs': [],
+}
+
+moduleclass = 'lang'

o/Octave/Octave-6.3.0-intel-2020b-without-X11.eb

@@ -0,0 +1,39 @@
+# IT4Innovations 2020
+
+easyblock = 'ConfigureMake'
+
+name = 'Octave'
+version = '6.3.0'
+versionsuffix = '-without-X11'
+
+homepage = 'http://www.gnu.org/software/octave/'
+description = """GNU Octave is a high-level interpreted language, primarily intended for numerical local_computations."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+
+source_urls = [GNU_SOURCE]
+sources = [SOURCELOWER_TAR_GZ]
+
+dependencies = [
+    ('PCRE', '8.40', '', True),
+    ('ncurses', '6.2', '', True),
+    ('libreadline', '7.0', '', True),
+    ('cURL', '7.65.3', '', True),
+    ('zlib', '1.2.11', '', True),
+    ('HDF5', '1.10.6', '-parallel'),
+    ('FFTW', '3.3.8', '', True),
+    ('gnuplot', '5.2.8', '', True),
+]
+
+configopts = '--disable-docs --without-opengl --without-qhull '
+configopts += '--with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK" '
+configopts += '--enable-fortran-calling-convention=gfortran'
+
+sanity_check_paths = {
+    'files': ['bin/octave'],
+    'dirs': []
+}
+
+sanity_check_commands = [('octave', '--eval "1+2"')]
+
+moduleclass = 'math'

o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0.eb

@@ -0,0 +1,65 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'OpenMPI'
+version = '4.1.1'
+
+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/refs/tags/']
+sources = ['v%(version)s.tar.gz']
+
+dependencies = [
+    ('hwloc', '2.2.0'),
+    ('UCX', '1.9.0',),
+]
+
+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',
+   }
+elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
+                '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'

p/ParMETIS/ParMETIS-4.0.3-foss-2020b.eb

@@ -0,0 +1,24 @@
+# IT4Innovations 2019
+
+name = 'ParMETIS'
+version = '4.0.3'
+
+homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview'
+description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs,
+ meshes, and for local_computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes
+ routines that are especially suited for parallel AMR local_computations and large scale numerical simulations. The algorithms implemented in
+ ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning
+ schemes."""
+
+toolchain = {'name': 'foss', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = [
+    'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis',
+    'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD',
+]
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [('CMake', '3.18.4', '', True)]
+
+moduleclass = 'math'

p/ParMETIS/ParMETIS-4.0.3-intel-2020b.eb

@@ -0,0 +1,25 @@
+# IT4Innovations 2021
+# LK
+
+name = 'ParMETIS'
+version = '4.0.3'
+
+homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/parmetis/overview'
+description = """ParMETIS is an MPI-based parallel library that implements a variety of algorithms for partitioning unstructured graphs,
+ meshes, and for local_computing fill-reducing orderings of sparse matrices. ParMETIS extends the functionality provided by METIS and includes
+ routines that are especially suited for parallel AMR local_computations and large scale numerical simulations. The algorithms implemented in
+ ParMETIS are based on the parallel multilevel k-way graph-partitioning, adaptive repartitioning, and parallel multi-constrained partitioning
+ schemes."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True, 'pic': True}
+
+source_urls = [
+    'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis',
+    'http://glaros.dtc.umn.edu/gkhome/fetch/sw/parmetis/OLD',
+]
+sources = [SOURCELOWER_TAR_GZ]
+
+builddependencies = [('CMake', '3.16.2', '', True)]
+
+moduleclass = 'math'

u/UCX/UCX-1.9.0-GCCcore-8.2.0.eb

@@ -0,0 +1,48 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'ConfigureMake'
+
+name = 'UCX'
+version = '1.9.0'
+
+homepage = 'http://www.openucx.org/'
+description = """Unified Communication X
+An open-source production grade communication framework for data centric
+and high-performance applications
+"""
+
+toolchain = {'name': 'GCCcore', 'version': '8.2.0'}
+toolchainopts = {'pic': True}
+
+source_urls = ['https://github.com/openucx/ucx/releases/download/v%(version)s']
+sources = ['%(namelower)s-%(version)s.tar.gz']
+checksums = ['a7a2c8841dc0d5444088a4373dc9b9cc68dbffcd917c1eba92ca8ed8e5e635fb']
+
+builddependencies = [
+    ('binutils', '2.31.1'),
+    ('Autotools', '20180311', '', True),
+    ('pkg-config', '0.29.2', '', True),
+]
+
+osdependencies = [OS_PKG_IBVERBS_DEV]
+
+dependencies = [
+    ('numactl', '2.0.12'),
+]
+
+configure_cmd = "contrib/configure-release"
+
+configopts = '--enable-optimizations --enable-cma --enable-mt --with-verbs '
+configopts += '--without-java --disable-doxygen-doc '
+
+buildopts = 'V=1'
+
+sanity_check_paths = {
+    'files': ['bin/ucx_info', 'bin/ucx_perftest', 'bin/ucx_read_profile'],
+    'dirs': ['include', 'lib', 'share']
+}
+
+sanity_check_commands = ["ucx_info -d"]
+
+moduleclass = 'lib'

u/util-linux/util-linux-2.36.eb

@@ -0,0 +1,42 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'util-linux'
+version = '2.36'
+
+homepage = 'https://www.kernel.org/pub/linux/utils/util-linux'
+
+description = "Set of Linux utilities"
+
+toolchain = SYSTEM
+toolchainopts = {'pic': True}
+
+source_urls = ['%s/v%%(version_major_minor)s' % homepage]
+sources = [SOURCELOWER_TAR_GZ]
+checksums = ['82942cd877a989f6d12d4ce2c757fb67ec53d8c5cd9af0537141ec5f84a2eea3']
+
+# disable account related utilities (they need OS dependent pam-devel files)
+# disable wall and friends (requires group changing permissions for install user)
+# install systemd service files in install dir
+# install bash completion files in install dir
+configopts = "--disable-chfn-chsh --disable-login --disable-su --disable-rfkill "
+configopts += "--disable-wall --disable-use-tty-group "
+configopts += "--disable-makeinstall-chown --disable-makeinstall-setuid "
+configopts += "--with-systemdsystemunitdir='${prefix}/systemd' "
+configopts += "--with-bashcompletiondir='${prefix}/share/bash-completion/completions' "
+# disable building Python bindings (since we don't include Python as a dep)
+configopts += "--without-python "
+
+dependencies = [
+    ('ncurses', '6.2'),
+    ('zlib', '1.2.11'),
+]
+
+sanity_check_paths = {
+    'files': ['lib/lib%s.a' % x for x in ['blkid', 'mount', 'uuid']],
+    'dirs': ['include', 'bin', 'share', 'sbin'],
+}
+
+moduleclass = 'tools'

v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF-karolina.eb

@@ -0,0 +1,70 @@
+# IT4Innovations 2020
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '5.4.4'
+versionsuffix = '-mkl=sequential-BEEF'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020a'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tar.gz']
+
+dependencies = [
+    ('zlib', '1.2.11', '', True),
+    ('BEEF', '0.1.1'),
+]
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O2 -ip -xHost|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+## libbeef
+prebuildopts += 'sed -i "s|LLIBS      =|LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) -L$EBROOTBEEF -lbeef|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

v/VASP/VASP-5.4.4-intel-2020a-mkl=sequential-BEEF.eb

@@ -30,6 +30,11 @@ dependencies = [
 
 prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
 
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts += 'sed -i "s|-xHOST|-march=znver2|" makefile.include && '
+
 # path to libfftw3xf_intel.a is hardcoded in makefile.include
 prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
 
@@ -38,7 +43,7 @@ prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" mak
 prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
 
 # OFLAG      = -O2 -xAVX
-prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O2 -ip -xHost|" makefile.include && '
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -ip -march=znver2|" makefile.include && '
 
 # objects add MKLROOT
 prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
@@ -54,7 +59,7 @@ prebuildopts += 'unset LIBS && '
 
 #prebuildopts += 'exit 1'
 
-buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+buildopts = 'all' # BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
 
 parallel = 1
 

v/VASP/VASP-6.2.0-intel-2020b-mkl=sequential-karolina.eb

@@ -0,0 +1,67 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.2.0'
+versionsuffix = '-mkl=sequential-march=znver2'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tgz']
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts += 'sed -i "s|-xHOST|-march=znver2|" makefile.include && '   
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -ip -march=znver2|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'std gam ncl ' #BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

v/VASP/VASP-6.2.0-intel-2020b.eb

@@ -0,0 +1,52 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.2.0'
+versionsuffix = '-mkl=sequential'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tgz']
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# Makefile uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+_targets = ['std', 'gam', 'ncl']
+
+buildopts = '%s ' % ' '.join(_targets)
+buildopts += 'FCL="$MPIF90" DEBUG="$FFLAGS" OFLAG="$FFLAGS" OFLAG_1="${FFLAGS/O2/O1}" OFLAG_2="$FFLAGS" '
+buildopts += 'OFLAG_3="${FFLAGS/O2/O3}" CFLAGS_LIB="$CFLAGS" FFLAGS_LIB="$FFLAGS" BLAS="$LIBBLAS" '
+buildopts += 'LAPACK="$LIBLAPACK" BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"'
+
+# https://www.vasp.at/wiki/index.php/Validation_tests
+runtest = 'test'
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_' + x for x in _targets], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_' + x for x in _targets],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

v/VASP/VASP-6.2.1-intel-2020b-mkl=sequential-karolina.eb

@@ -0,0 +1,67 @@
+# IT4Innovations 2021
+# LK
+
+easyblock = 'MakeCp'
+
+name = 'VASP'
+version = '6.2.1'
+versionsuffix = '-mkl=sequential'
+
+homepage = 'http://www.vasp.at'
+description = """The Vienna Ab initio Simulation Package (VASP) is a local_computer program for atomic scale
+materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
+from first principles.
+
+To use VASP, You need academic licenses from University of Wiena. Follow the instructions https://www.vasp.at/index.php/faqs.
+
+Then send us please a list of authorized users and their ID for which you need this access. Please use only http://support.it4i.cz/rt. We are responsible to verify your licenses. After succesfull verification You will be granted to use VASP in our enviroment."""
+
+toolchain = {'name': 'intel', 'version': '2020b'}
+toolchainopts = {'pic': True, 'usempi': True}
+
+# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
+# how to get access to the code
+sources = ['%(namelower)s.%(version)s.tgz']
+
+prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && '
+
+# AMD/intel cpu
+import os
+if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
+   prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '   
+
+# path to libfftw3xf_intel.a is hardcoded in makefile.include
+prebuildopts += 'sed -i "s|\$(MKLROOT)/interfaces/fftw3xf|\$(FFTW_LIB_DIR)|" makefile.include && '
+
+# remove mkl flag to prevent mixing dynamic libs with the static libs in
+# LIBBLACS/SCALAPACK
+prebuildopts += 'sed -i "s|-mkl=sequential ||" makefile.include && '
+
+# OFLAG      = -O2 -xAVX
+prebuildopts += 'sed -i "s|OFLAG      = -O2|OFLAG      = -O3 -ip -march=znver2|" makefile.include && '
+
+# objects add MKLROOT
+prebuildopts += 'sed -i "s|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o|OBJECTS    = fftmpiw.o fftmpi_map.o fft3dlib.o fftw3d.o \$(MKLROOT)/lib/intel64_lin/libfftw3xf_intel.a|" makefile.include && '
+
+prebuildopts += 'sed -i "s|FFLAGS     = -assume byterecl -w|FFLAGS     = -FR -assume byterecl|" makefile.include && '
+prebuildopts += 'sed -i "s|BLAS       =|BLAS       = -mkl=sequential|" makefile.include && '
+
+# VASP uses LIBS as a list of folders
+prebuildopts += 'unset LIBS && '
+
+#prebuildopts += 'exit 1'
+
+buildopts = 'std gam ncl ' #BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK" '
+
+parallel = 1
+
+files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
+
+sanity_check_paths = {
+    'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
+    'dirs': []
+}
+
+modluafooter = 'add_property("state","license")'
+
+moduleclass = 'phys'

v/VirtualGL/VirtualGL-2.6.5-GCC-10.3.0.eb

@@ -0,0 +1,39 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'CMakeMake'
+
+name = "VirtualGL"
+version = '2.6.5'
+
+homepage = 'http://www.virtualgl.org'
+description = """VirtualGL is an open source toolkit that gives any Unix or Linux remote display software the
+ability to run OpenGL applications with full 3D hardware acceleration."""
+
+# empty version to ensure that dependencies are loaded
+toolchain = {'name': 'GCC', 'version': '10.3.0'}
+
+sources = ['%(version)s.tar.gz']
+source_urls = ['https://github.com/VirtualGL/virtualgl/archive']
+
+dependencies = [
+        ('Mesa', '21.1.1'),
+        ('libjpeg-turbo', '2.0.6', '', True),
+        ('libGLU', '9.0.1'),
+#       ('CUDA', '10.2.89', '', True),
+]
+
+builddependencies = [
+        ('CMake', '3.20.1'),
+]
+
+#skipsteps = ['source', 'patch', 'prepare', 'configure', 'build', 'test']
+
+configopts = "-DVGL_FAKEOPENCL=0"
+
+sanity_check_paths = {
+    'files': ['bin/vglrun'],
+    'dirs': ['']
+}
+
+moduleclass = 'tools'

x/XZ/XZ-5.2.5.eb

@@ -0,0 +1,40 @@
+# IT4Innovations 
+# LK 2021
+
+easyblock = 'ConfigureMake'
+
+name = 'XZ'
+version = '5.2.5'
+
+homepage = 'https://tukaani.org/xz/'
+description = "xz: XZ utilities"
+
+toolchain = SYSTEM
+
+source_urls = ['https://tukaani.org/xz/']
+sources = [SOURCELOWER_TAR_BZ2]
+patches = ['XZ-5.2.2_compat-libs.patch']
+checksums = [
+    '5117f930900b341493827d63aa910ff5e011e0b994197c3b71c08a20228a42df',  # xz-5.2.5.tar.bz2
+    '578da3ea2ddb551972891a60fe31478b16a516d6ea8b6aa3af89e1d558adb703',  # XZ-5.2.2_compat-libs.patch
+]
+
+builddependencies = [
+    # use gettext built with system toolchain as build dep to avoid cyclic dependency (XZ -> gettext -> libxml2 -> XZ)
+    ('gettext', '0.21', '', True),
+]
+
+# may become useful in non-x86 archs
+# configopts = ' --disable-assembler '
+
+sanity_check_paths = {
+    'files': ['bin/lzmainfo', 'bin/unxz', 'bin/xz'],
+    'dirs': []
+}
+
+sanity_check_commands = [
+    "xz --help",
+    "unxz --help",
+]
+
+moduleclass = 'tools'

y/Yambo/Yambo-5.0.0-intel-2020a.eb

@@ -41,7 +41,7 @@ buildopts = 'all'
 parallel = 1
 
 files_to_copy = [
-        (['bin/*'], 'bin'),
+        (['sbin/*'], 'bin'),
         (['lib/*.a'], 'lib'),
         (['include/*'], 'include'),
 ]