diff --git a/a/Anaconda2/Anaconda2-5.3.1.eb b/a/Anaconda2/Anaconda2-5.3.1.eb new file mode 100644 index 00000000..6ef7b403 --- /dev/null +++ b/a/Anaconda2/Anaconda2-5.3.1.eb @@ -0,0 +1,19 @@ +# IT4Innovations 2018 + +easyblock = 'EB_Anaconda' + +name = 'Anaconda2' +version = '5.3.1' + +homepage = 'https://www.continuum.io/anaconda-overview' +description = """Built to complement the rich, open source Python community, +the Anaconda platform provides an enterprise-ready data analytics platform +that empowers companies to adopt a modern open data science analytics architecture. +""" + +toolchain = {'name': 'dummy', 'version': ''} + +source_urls = ['https://repo.continuum.io/archive/'] +sources = ['%(name)s-%(version)s-Linux-x86_64.sh'] + +moduleclass = 'lang' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old b/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old deleted file mode 100644 index 6a2fa0db..00000000 --- a/q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old +++ /dev/null @@ -1,41 +0,0 @@ -# IT4Innovations - -name = 'QuantumESPRESSO' -version = '6.3' - -homepage = 'http://www.pwscf.org/' -description = """Quantum ESPRESSO is an integrated suite of computer codes - for electronic-structure calculations and materials modeling at the nanoscale. - It is based on density-functional theory, plane waves, and pseudopotentials - (both norm-conserving and ultrasoft).""" - -toolchain = {'name': 'intel', 'version': '2017a'} -toolchainopts = {'usempi': True, 'openmp': True} - -sources = [ - 'qe-%(version)s.tar.gz', - {'filename': 'qe-gipaw-%(version)s.tar.gz', 'download_filename': '%(version)s.tar.gz', 'source_urls': ['https://github.com/dceresoli/qe-gipaw/archive/']}, - {'filename': 'wannier90-2.1.0.tar.gz', 'source_urls': ['http://www.wannier.org/code/']}, -] - -# The old qe-forge archive doesn't exist any longer. -# This easyconfig is for those who have the old qe-forge tar file downloaded. -# The qe tar file from github for 6.2 has a different top level directory name -# than the old qe-forge tarfile did and the easyblock expects the old name. -# Old download was -# wget http://qe-forge.org/gf/download/frsrelease/244/1114/qe-6.2.tar.gz - -source_urls = [ - 'https://github.com/QEF/q-e/archive/', # qe -] - -patches = [ - '%(name)s-%(version)s_drop_LIBS_before_configure_of_fox.patch', -] - -buildopts = 'all w90 gipaw xspectra pwall ph epw' - -# parallel build tends to fail -parallel = 1 - -moduleclass = 'chem' diff --git a/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old b/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old deleted file mode 100644 index ac0f3c0d..00000000 --- a/q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old +++ /dev/null @@ -1,11 +0,0 @@ ---- q-e-qe-6.3/install/extlibs_makefile.orig 2018-12-12 10:34:41.129044224 +0100 -+++ q-e-qe-6.3/install/extlibs_makefile 2018-12-12 10:35:34.600005304 +0100 -@@ -89,7 +89,7 @@ - mkdir ../FoX; \ - (gzip -dc ../archive/fox.tgz | (cd ../FoX; tar -xvf -)); \ - cd ../FoX/fox/; export FC=$(F90); export FCFLAGS="$(FOX_FLAGS)"; \ -- ./configure --prefix=$(TOPDIR)/FoX ;\ -+ unset LIBS; ./configure --prefix=$(TOPDIR)/FoX ;\ - $(MAKE) install; cd ../; rm -fr fox;fi - # ELPA - libelpa : libelpa_$(ELPA_LIBS_SWITCH) diff --git a/s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb b/s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb new file mode 100644 index 00000000..ecad5e6e --- /dev/null +++ b/s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb @@ -0,0 +1,47 @@ +# IT4Innovations 2018 + +easyblock = 'PythonPackage' + +name = 'sqsgenerator' +version = '20180823' +versionsuffix = '-v2' + +homepage = 'https://github.com/dnoeger/sqsgenerator' +description = """This package is a Special Quasirandom Structure generator written in Python3/Cython. +Please note that the programm currently only works with Python 3.""" + +toolchain = {'name': 'Py', 'version': '3.6'} + +source_urls = ['https://github.com/dnoeger/sqsgenerator/archive/'] +sources = ['master.zip'] + +patches = ['sqsgenerator-20180823-Py-3.6.patch'] + +dependencies = [ + ('Cython', '0.27.3'), + ('pymatgen', '2018.1.29'), + ('GMP', '6.1.2', '', True), +] + +sanity_check_paths = { + 'files': [ + 'bin/chardetect', + 'bin/cygdb', + 'bin/cython', + 'bin/cythonize', + 'bin/f2py', + 'bin/feff_input_generation', + 'bin/feff_plot_cross_section', + 'bin/feff_plot_dos', + 'bin/gaussian_analyzer', + 'bin/get_environment', + 'bin/isympy', + 'bin/pmg', + 'bin/pydii', + 'bin/sqsgenerator', + 'bin/tabulate'], + 'dirs': [ + 'bin', + 'lib']} + +moduleclass = 'lang' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster.eb similarity index 96% rename from v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb rename to v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster.eb index 88e58ea2..a7e5ab9b 100644 --- a/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster.eb @@ -4,7 +4,7 @@ easyblock = 'MakeCp' name = 'VASP' version = '5.4.4' -versionsuffix = '-mkl=cluster-LONGCHAR' +versionsuffix = '-mkl=cluster' homepage = 'http://www.vasp.at' description = """The Vienna Ab initio Simulation Package (VASP) is a computer program for atomic scale @@ -59,4 +59,6 @@ sanity_check_paths = { 'dirs': [] } +modluafooter = 'add_property("state","license")' + moduleclass = 'phys' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb new file mode 100644 index 00000000..b6694655 --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb @@ -0,0 +1,64 @@ +# IT4Innovations 2018 + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' +versionsuffix = '-mkl=paralel' + +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. + +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': '2017c'} +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'] + +#checksums = ['8ac646b108f974371eef398973373bf6'] + +# dependencies = [ +# ('zlib', '1.2.11', '', True), +#] + +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|-mkl=paralel|" makefile.include && ' + +# OFLAG = -O2 -xAVX +prebuildopts += 'sed -i "s|OFLAG = -O2|OFLAG = -O3 -xAVX|" 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 && ' + +# 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' diff --git a/v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb b/v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb new file mode 100644 index 00000000..a35e4fde --- /dev/null +++ b/v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb @@ -0,0 +1,67 @@ +# IT4Innovations 2018 + +easyblock = 'MakeCp' + +name = 'VASP' +version = '5.4.4' +versionsuffix = '-mkl=sequential' + +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. + +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': '2017c'} +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'] + +#checksums = ['8ac646b108f974371eef398973373bf6'] + +dependencies = [ + ('zlib', '1.2.11', '', True), +] + +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 && ' + +# 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'