diff --git a/g/GlobalArrays/GlobalArrays-5.7-foss-2018a.eb b/g/GlobalArrays/GlobalArrays-5.7-foss-2018a.eb new file mode 100644 index 00000000..f3eadc64 --- /dev/null +++ b/g/GlobalArrays/GlobalArrays-5.7-foss-2018a.eb @@ -0,0 +1,34 @@ +# IT4Innovations 2019 + +easyblock = 'ConfigureMake' + +name = 'GlobalArrays' +version = '5.7' + +homepage = 'http://hpc.pnl.gov/globalarrays' +description = "Global Arrays (GA) is a Partitioned Global Address Space (PGAS) programming model" + +toolchain = {'name': 'foss', 'version': '2018a'} +toolchainopts = {'usempi': True} + +source_urls = ['https://github.com/GlobalArrays/ga/archive/'] +sources = ["v%(version)s.tar.gz"] + +#osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')] + +builddependencies = [ + ('Autotools', '20180311', '', True), +] + +preconfigopts= './autogen.sh && ' + +configopts = '--with-openib' +configopts += ' --with-blas8="-L$BLAS_LIB_DIR $LIBBLAS" --with-lapack="-L$LAPACK_LIB_DIR $LIBLAPACK"' +configopts += ' --with-scalapack8="-L$SCALAPACK_LIB_DIR $LIBSCALAPACK"' + +sanity_check_paths = { + 'files': ['bin/adjust.x', 'bin/collisions.x', 'bin/ga-config', 'lib/libarmci.a', 'lib/libga.a'], + 'dirs': ['include'], +} + +moduleclass = 'lib' diff --git a/n/NWChem/NWChem-6.8.1-intel-2017c-Py-2.7.eb b/n/NWChem/NWChem-6.8.1-intel-2017c-Py-2.7.eb new file mode 100644 index 00000000..60c12d58 --- /dev/null +++ b/n/NWChem/NWChem-6.8.1-intel-2017c-Py-2.7.eb @@ -0,0 +1,45 @@ +# IT4Innovations 2019 + +name = 'NWChem' +version = '6.8.1' +versionsuffix = '-Py-2.7' + +homepage = 'http://www.nwchem-sw.org' +description = """NWChem aims to provide its users with computational chemistry tools that are scalable both in + their ability to treat large scientific computational chemistry problems efficiently, and in their use of available + parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. + NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all + combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties + and relativity.""" + +toolchain = {'name': 'intel', 'version': '2017c'} +toolchainopts = {'i8': True} + +source_urls = ['https://github.com/nwchemgit/nwchem/archive'] +sources = ['6.8.1-release.tar.gz'] + +patches = [ + 'NWChem_fix-date.patch', +] + +dependencies = [ + ('Py', '2.7', '', True), +] + +#preconfigopts = "export EXTERNAL_GA_PATH=${EBROOTGLOBALARRAYS} && " +#preconfigopts += "mv tools/GNUmakefile GNUmakefile.tools && " +#preconfigopts += "rm -rf tools/* && " +#preconfigopts += "tar -C tools -xvf /apps/easybuild/sources/g/GlobalArrays/v5.7.tar.gz && " +#preconfigopts += "mv tools/ga-5.7 tools/ga-5.6.5 && " +#preconfigopts += "mv GNUmakefile.tools tools/GNUmakefile && " + +# This easyconfig is using the default for armci_network (OPENIB) and +# thus needs infiniband libraries. +#osdependencies = [ +# ('libibverbs-dev', 'libibverbs-devel'), +# ('libibumad-dev', 'libibumad-devel'), +#] + +modules = 'all python' + +moduleclass = 'chem' diff --git a/n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb b/n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb index 1f993991..5a3f0dcf 100644 --- a/n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb +++ b/n/numactl/numactl-2.0.11-GCC-6.3.0-2.27.eb @@ -16,7 +16,7 @@ toolchainopts = {'pic': True} source_urls = ['https://github.com/numactl/numactl/archive/'] sources = [SOURCE_TAR_GZ] -preconfigopts = "./autogen.sh && " +#preconfigopts = "./autogen.sh && " sanity_check_paths = { 'files': [ diff --git a/r/R/R-3.5.3-intel-2017a.eb b/r/R/R-3.5.3-intel-2017a.eb index a9287686..ec566bb6 100644 --- a/r/R/R-3.5.3-intel-2017a.eb +++ b/r/R/R-3.5.3-intel-2017a.eb @@ -515,9 +515,7 @@ exts_list = [ ('broom', '0.5.0', { 'checksums': ['4f912b5d9f6b7dfb24793024cdcf47e8c1a70941b907820ad4a53980771868e4'], }), - ('nloptr', '1.0.4', { - 'checksums': ['84225b993cb1ef7854edda9629858662cc8592b0d1344baadea4177486ece1eb'], - }), + ('nloptr', '1.0.4'), ('lme4', '1.1-18-1', { 'checksums': ['982af02f33d40de88e3ec358eceec74576c8b839a526587760477e3495235905'], }), @@ -560,9 +558,7 @@ exts_list = [ ('bitops', '1.0-6', { 'checksums': ['9b731397b7166dd54941fb0d2eac6df60c7a483b2e790f7eb15b4d7b79c9d69c'], }), - ('boot', '1.3-20', { - 'checksums': ['f339ddb7138ad05fe3e19852caf7d369f9c1ab827a70045ff66223e032cd0e06'], - }), + ('boot', '1.3-20'), ('mixtools', '1.1.0', { 'checksums': ['543fd8d8dc8d4b6079ebf491cf97f27d6225e1a6e65d8fd48553ada23ba88d8f'], }), @@ -1137,9 +1133,7 @@ exts_list = [ ('beanplot', '1.2', { 'checksums': ['49da299139a47171c5b4ccdea79ffbbc152894e05d552e676f135147c0c9b372'], }), - ('clValid', '0.6-6', { - 'checksums': ['c13ef1b6258e34ba53615b78f39dbe4d8ba47b976b3c24a3eedaecf5ffba19ed'], - }), + ('clValid', '0.6-6'), ('matrixStats', '0.54.0', { 'patches': ['matrixStats-0.53.1_O1.patch'], 'checksums': [