Commit 0ad2b6af authored by Lukáš Krupčík's avatar Lukáš Krupčík

Merge branch 'it4i-salomon'

parents b2339e09 63dfe474
Pipeline #5549 passed with stage
in 27 seconds
# 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'
# 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'
--- 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)
# 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'
......@@ -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'
# 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'
# 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'
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment