diff --git a/a/Advisor/Advisor-2021.4.0.eb b/a/Advisor/Advisor-2021.4.0.eb new file mode 100644 index 00000000..e275c015 --- /dev/null +++ b/a/Advisor/Advisor-2021.4.0.eb @@ -0,0 +1,39 @@ +# IT4Innovations 2022 +# JK + +name = 'Advisor' +version = '2021.4.0' + +homepage = 'https://software.intel.com/intel-advisor-xe' +description = """Vectorization Optimization and Thread Prototyping + - Vectorize & thread code or performance + - Easy workflow + data + tips = faster code faster + - Prioritize, Prototype & Predict performance gain + """ + +toolchain = {'name': 'GCCcore', 'version': '10.3.0'} + +source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/18220/'] +sources = ['l_oneapi_advisor_p_%(version)s.389_offline.sh'] +checksums = ['dd948f7312629d9975e12a57664f736b8e011de948771b4c05ad444438532be8'] + +dependencies = [ + ('GTK2', '2.24.33'), + ('Mesa', '21.1.1'), +] + +dontcreateinstalldir = True + +sanity_check_paths = { + 'files': ['%(namelower)s/%(version)s/bin64/advisor'], + 'dirs': ['%(namelower)s/%(version)s/bin64', + '%(namelower)s/%(version)s/lib64', + '%(namelower)s/%(version)s/include/intel64'] +} + +modextrapaths = { + 'PATH': 'advisor/latest/bin64', + 'MANPATH': 'advisor/latest/man', +} + +moduleclass = 'perf' diff --git a/m/Molden/Molden-6.3-intel-2020a.eb b/m/Molden/Molden-6.3-intel-2020a.eb index 8fe84c03..c47b23fb 100644 --- a/m/Molden/Molden-6.3-intel-2020a.eb +++ b/m/Molden/Molden-6.3-intel-2020a.eb @@ -15,6 +15,7 @@ toolchain = {'name': 'intel', 'version': '2020a'} source_urls = ['ftp://ftp.cmbi.umcn.nl/pub/molgraph/molden/'] sources = ['%(namelower)s%(version)s.tar.gz'] +checksums = ['01b3018942397a07ad255cf1745675fc3be52096b71dc2d8b0ce71f1af09110b'] dependencies = [ ('X11', '20200222'), diff --git a/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb b/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb new file mode 100644 index 00000000..cf4b235a --- /dev/null +++ b/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1-test.eb @@ -0,0 +1,37 @@ +# IT4Innovations 2021 +# LK JK + +easyblock = "PackedBinary" + +name = "ORCA" +version = '5.0.3' +versionsuffix = '-OpenMPI-4.1.1-test' + +homepage = 'http://cec.mpg.de/forum/' +docurls = 'https://www.orcasoftware.de/tutorials_orca/' +description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry + with specific emphasis on spectroscopic properties of open-shell molecules. + It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- + and multireference correlated ab initio methods. + It can also treat environmental and relativistic effects.""" + +toolchain = SYSTEM + +# Download from https://orcaforum.kofo.mpg.de +sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz'] +checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59'] +dependencies = [('OpenMPI', '4.1.1', '-test', ('GCC', '10.2.0'))] + +sanity_check_paths = { + 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', + 'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc', + 'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] + + ['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib', + 'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc', + 'md', 'mergefrag', 'ndoint', 'numfreq', 'plot', + 'pltvib', 'pop', 'rel', 'vib', 'vpot']] + + ['orca'], + 'dirs': [], +} + +moduleclass = 'chem' diff --git a/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb b/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb index 80dcf115..b743a60f 100644 --- a/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb +++ b/o/ORCA/ORCA-5.0.3-OpenMPI-4.1.1.eb @@ -8,6 +8,7 @@ version = '5.0.3' versionsuffix = '-OpenMPI-4.1.1' homepage = 'http://cec.mpg.de/forum/' +docurls = 'https://www.orcasoftware.de/tutorials_orca/' description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- @@ -19,7 +20,7 @@ toolchain = SYSTEM # Download from https://orcaforum.kofo.mpg.de sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz'] checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59'] -dependencies = [('OpenMPI', '4.1.1', '-GCC-10.2.0')] +dependencies = [('OpenMPI', '4.1.1', '-GCC-11.2.0')] sanity_check_paths = { 'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf', diff --git a/o/ORCA/ORCA-5.0.3-gompi-2021b.eb b/o/ORCA/ORCA-5.0.3-gompi-2021b.eb new file mode 100644 index 00000000..afa45345 --- /dev/null +++ b/o/ORCA/ORCA-5.0.3-gompi-2021b.eb @@ -0,0 +1,35 @@ +# IT4Innovations 2022 +# JK + +name = 'ORCA' +version = '5.0.3' + +homepage = 'https://orcaforum.kofo.mpg.de' +description = """ +ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum +chemistry with specific emphasis on spectroscopic properties of open-shell +molecules. It features a wide variety of standard quantum chemical methods +ranging from semiempirical methods to DFT to single- and multireference +correlated ab initio methods. It can also treat environmental and relativistic +effects.""" + +toolchain = {'name': 'gompi', 'version': '2021b'} + +# Static build of ORCA: download from https://orcaforum.kofo.mpg.de +# OpenMPI is dynamically linked +sources = ['%%(namelower)s_%s_linux_%%(orcaarch)s_openmpi411_part%s.tar.xz' % (version.replace('.', '_'), p) + for p in range(1, 4)] +checksums = [ + # orca_5_0_3_linux_x86-64_openmpi411_part1.tar.xz + '66c34c9e32b89aa9aa0ffc8e68d8e470b420ecdd93b60a8730ea643151bd6dcd', + # orca_5_0_3_linux_x86-64_openmpi411_part2.tar.xz + '92984684b69d1fe6bb829a6c7747c0cb194e158c76ea543e8aeeff18a028ca0e', + # orca_5_0_3_linux_x86-64_openmpi411_part3.tar.xz + '7104596a9bd47f02ec19bb89671f1be97c742f50a0fa71f9b3ac7125e9066ca0', +] + +# The 5.0.2-static tarballs have redundant top-level directory names names that +# need to be stripped away. +unpack_options = '--strip-components=1' + +moduleclass = 'chem' diff --git a/o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb b/o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb new file mode 100644 index 00000000..d28eeb28 --- /dev/null +++ b/o/OpenMPI/OpenMPI-4.1.1-GCC-10.2.0-test.eb @@ -0,0 +1,67 @@ +# IT4Innovations 2021 +# LK + +easyblock = 'ConfigureMake' + +name = 'OpenMPI' +version = '4.1.1' +versionsuffix = '-test' + +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'] +checksums = ['fbddebd47b30c17dd009559157cf7edf5ee8debcf6ba576a84c979618855889f'] + +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', +] + +local_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 local_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' diff --git a/v/VASP/VASP-5.4.4-intel-2020a.eb b/v/VASP/VASP-5.4.4-intel-2020a.eb index d6cc127d..d9fd327b 100644 --- a/v/VASP/VASP-5.4.4-intel-2020a.eb +++ b/v/VASP/VASP-5.4.4-intel-2020a.eb @@ -7,6 +7,7 @@ name = 'VASP' version = '5.4.4' homepage = 'http://www.vasp.at' +docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual' 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. diff --git a/v/VASP/VASP-6.3.1-intel-2021b.eb b/v/VASP/VASP-6.3.1-intel-2021b.eb index 4f75967a..2030fcb9 100644 --- a/v/VASP/VASP-6.3.1-intel-2021b.eb +++ b/v/VASP/VASP-6.3.1-intel-2021b.eb @@ -7,6 +7,7 @@ name = 'VASP' version = '6.3.1' homepage = 'http://www.vasp.at' +docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual' 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.