diff --git a/a/Armadillo/Armadillo b/a/Armadillo/Armadillo deleted file mode 100644 index fe9b338d..00000000 Binary files a/a/Armadillo/Armadillo and /dev/null differ diff --git a/i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb b/i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb index cd5d83fb..f64f4fbc 100644 --- a/i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb +++ b/i/imkl/imkl-2017.0.098-iimpi-2017.00-GCC-5.4.0-2.26.eb @@ -32,7 +32,7 @@ postinstallcmds = [ ] modextravars = { - 'MKL_EXAMPLES': ''%(installdir)s/mkl/examples/', + 'MKL_EXAMPLES': '%(installdir)s/mkl/examples/', } moduleclass = 'numlib' diff --git a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb b/v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb deleted file mode 100644 index 5ff6339c..00000000 --- a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b-UV2000.eb +++ /dev/null @@ -1,42 +0,0 @@ -easyblock = 'MakeCp' - -name = 'VASP' -version = '5.4.1' -versionsuffix = '-24Jun15-UV' - -homepage = 'http://www.vasp.at' -description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale -materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, -from first principles.""" - -toolchain = {'name': 'intel', 'version': '2015b'} -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 = ['vasp.5.4.1.tar'] - -dependencies = [ - ('FFTW', '3.3.4'), - ('zlib', '1.2.8'), -] - -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 && ' - -# VASP uses LIBS as a list of folders -prebuildopts += 'unset LIBS && ' - -buildopts = 'all BLACS="$LIBBLACS" ' - -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': [] -} - -moduleclass = 'phys' diff --git a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb b/v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb index abc0410f..4ce6e0b3 100644 --- a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb +++ b/v/VASP/VASP-5.4.1-24Jun15-intel-2015b.eb @@ -13,7 +13,7 @@ toolchain = {'name': 'intel', 'version': '2015b'} 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 = ['vasp.5.4.1.tar'] +sources = ['vasp.5.4.1.tar.gz'] dependencies = [ ('FFTW', '3.3.4'), diff --git a/v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb b/v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb index 1729dfba..6e9fd2ae 100644 --- a/v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb +++ b/v/VASP/VASP-5.4.1-24Jun15-intel-2017.00.eb @@ -13,11 +13,11 @@ toolchain = {'name': 'intel', 'version': '2017.00'} 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 = ['vasp.5.4.1.tar'] +sources = ['vasp.5.4.1.tar.gz'] dependencies = [ ('FFTW', '3.3.5'), - ('zlib', '1.2.8'), + ('zlib', '1.2.8', '', True), ] prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' diff --git a/v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb b/v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb index 042644bf..a10aaaf8 100644 --- a/v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb +++ b/v/VASP/VASP-5.4.1-24Jun15-intel-2017a.eb @@ -16,8 +16,8 @@ toolchainopts = {'pic': True, 'usempi': True} sources = ['vasp.5.4.1.tar'] dependencies = [ - ('FFTW', '3.3.5'), - ('zlib', '1.2.11'), + ('FFTW', '3.3.6'), + ('zlib', '1.2.11', '', True), ] prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' diff --git a/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb b/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb deleted file mode 100644 index 2a6923ac..00000000 --- a/v/VASP/VASP-5.4.1-intel-2016.02-GCC-4.9.eb +++ /dev/null @@ -1,36 +0,0 @@ -easyblock = 'MakeCp' - -name = 'VASP' -version = '5.4.1' - -homepage = 'http://www.vasp.at' -description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale -materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, -from first principles.""" - -toolchain = {'name': 'intel', 'version': '2016.02-GCC-4.9'} -toolchainopts = {'usempi': True} - -# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on how to get access to the code -sources = [SOURCELOWER_TAR_GZ] - -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 && ' - -# VASP uses LIBS as a list of folders -prebuildopts += 'unset LIBS && ' - -buildopts = 'all BLACS="$LIBBLACS" ' - -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': [] -} - -moduleclass = 'phys' diff --git a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb b/v/VASP/VASP-5.4.4-intel-2017a.eb similarity index 71% rename from v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb rename to v/VASP/VASP-5.4.4-intel-2017a.eb index 5ff6339c..7c8de85f 100644 --- a/v/VASP/VASP-5.4.1-24Jun15-intel-2015b-TEST.eb +++ b/v/VASP/VASP-5.4.4-intel-2017a.eb @@ -1,23 +1,22 @@ easyblock = 'MakeCp' name = 'VASP' -version = '5.4.1' -versionsuffix = '-24Jun15-UV' +version = '5.4.4' homepage = 'http://www.vasp.at' description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.""" -toolchain = {'name': 'intel', 'version': '2015b'} +toolchain = {'name': 'intel', 'version': '2017a'} 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 = ['vasp.5.4.1.tar'] +sources = ['%s.%s.tar.gz' % (name.lower(), version)] dependencies = [ - ('FFTW', '3.3.4'), - ('zlib', '1.2.8'), + ('FFTW', '3.3.6'), + ('zlib', '1.2.11', '', True), ] prebuildopts = 'cp arch/makefile.include.linux_intel ./makefile.include && ' @@ -25,10 +24,13 @@ 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 && ' + # VASP uses LIBS as a list of folders prebuildopts += 'unset LIBS && ' -buildopts = 'all BLACS="$LIBBLACS" ' +buildopts = 'all BLACS="$LIBBLACS" SCALAPACK="$LIBSCALAPACK"' parallel = 1