mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-08 07:52:11 +01:00
new file: a/Anaconda2/Anaconda2-5.3.1.eb
new file: s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster.eb new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb new file: v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb deleted: q/QuantumESPRESSO/QuantumESPRESSO-6.3-intel-2017a.eb.old deleted: q/QuantumESPRESSO/QuantumESPRESSO-6.3_drop_LIBS_before_configure_of_fox.patch.old deleted: v/VASP/VASP-5.4.4-intel-2017c-mkl=cluster-LONGCHAR.eb
This commit is contained in:
Lukáš Krupčík
parent
b2339e0990
commit
63dfe4747a
19
a/Anaconda2/Anaconda2-5.3.1.eb
Normal file
19
a/Anaconda2/Anaconda2-5.3.1.eb
Normal file
@ -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'
|
||||
@ -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'
|
||||
@ -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)
|
||||
47
s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb
Normal file
47
s/sqsgenerator/sqsgenerator-20180823-Py-3.6-v2.eb
Normal file
@ -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'
|
||||
@ -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'
|
||||
64
v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb
Normal file
64
v/VASP/VASP-5.4.4-intel-2017c-mkl=paralel.eb
Normal file
@ -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'
|
||||
67
v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb
Normal file
67
v/VASP/VASP-5.4.4-intel-2017c-mkl=sequential.eb
Normal file
@ -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'
|
||||
Loading…
x
Reference in New Issue
Block a user