mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-07 23:42:12 +01:00
new file: i/IOTK/IOTK-1.2.2-intel-2020a.eb
new file: i/IOTK/IOTK-intel-2020a.patch new file: l/libxc/libxc-2.2.3-intel-2020a.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb new file: y/Yambo/Yambo-4.5.2-intel-2020a.eb
This commit is contained in:
Lukáš Krupčík
parent
b9cf370a9b
commit
2e868e151f
37
i/IOTK/IOTK-1.2.2-intel-2020a.eb
Normal file
37
i/IOTK/IOTK-1.2.2-intel-2020a.eb
Normal file
@ -0,0 +1,37 @@
|
||||
# JH 2020
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'IOTK'
|
||||
version = '1.2.2'
|
||||
|
||||
homepage = 'https://github.com/QEF/iotk/tree/master/iotk'
|
||||
description = """The input/output tool kit (IOTK) is a Fortran90 library intended to provide a
|
||||
simplified access to tagged files formatted using some specific rule."""
|
||||
|
||||
source_urls = ['https://github.com/yambo-code/yambo/files/962173']
|
||||
sources = ['iotk-y1.2.2.tar.gz']
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
|
||||
patches = ['IOTK-intel-2020a.patch']
|
||||
|
||||
with_configure = True
|
||||
|
||||
buildopts = 'all'
|
||||
|
||||
maxparallel = 1
|
||||
|
||||
files_to_copy = [
|
||||
(['include/*'], 'include'),
|
||||
(['src/*.x'], 'bin'),
|
||||
(['src/*.a'], 'lib'),
|
||||
(['src/*'], 'src'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': [],
|
||||
'dirs': ['bin', 'include', 'lib'],
|
||||
}
|
||||
|
||||
moduleclass = 'lib'
|
||||
104
i/IOTK/IOTK-intel-2020a.patch
Normal file
104
i/IOTK/IOTK-intel-2020a.patch
Normal file
@ -0,0 +1,104 @@
|
||||
--- Makefile.orig 2017-04-27 12:07:15.000000000 +0200
|
||||
+++ Makefile 2020-07-23 10:57:23.388831089 +0200
|
||||
@@ -1,5 +1,47 @@
|
||||
# Inclusion of system dependent files
|
||||
-include ../make.sys
|
||||
+
|
||||
+# -----------------------------
|
||||
+# # compilation rules
|
||||
+
|
||||
+.SUFFIXES :
|
||||
+.SUFFIXES : .o .c .F .f90
|
||||
+
|
||||
+.F.o:
|
||||
+ @rm -f $*.f90
|
||||
+ (eval $(FPP) $(IFLAGS) $(dopts) $*.F > $*.f90 ) > /dev/null
|
||||
+ (eval $(FC) $(FCFLAGS) -c $*.f90 ) > /dev/null
|
||||
+ @rm -f $*.f90
|
||||
+
|
||||
+
|
||||
+# -----------------------------
|
||||
+# # compiler definitions
|
||||
+
|
||||
+make = make
|
||||
+CC = mpiicc
|
||||
+CFLAGS = -O2 -xHost -ftz -fp-speculation=safe -fp-model source -D_C_US -D_FORTRAN_US $(IFLAGS)
|
||||
+CPP = mpiicc -E
|
||||
+FPP = fpp -free -P
|
||||
+CPPFLAGS = $(IFLAGS)
|
||||
+FC = mpiifort
|
||||
+MPIF90 = mpiifort
|
||||
+FCFLAGS = -nofor_main $(IFLAGS)
|
||||
+F77 = mpiifort
|
||||
+FFLAGS = -O2 -xHost -ftz -fp-speculation=safe -fp-model source
|
||||
+LD = mpiifort
|
||||
+LDFLAGS = -nofor_main $(IFLAGS)
|
||||
+AR = ar
|
||||
+ARFLAGS = -ru
|
||||
+RANLIB = echo
|
||||
+#RANLIB = @ranlib@
|
||||
+
|
||||
+
|
||||
+# -----------------------------
|
||||
+# # libraries
|
||||
+
|
||||
+#
|
||||
+##LIBS = $(extlibs_prefix)/$(fc_kind)/$(f90)/lib/libiotk.a
|
||||
+LIBS = ./libiotk.a
|
||||
+IFLAGS = -I./ -I../ -I../include
|
||||
|
||||
info:
|
||||
cd src ; make info
|
||||
--- src/Makefile.orig 2020-07-23 11:55:21.410994964 +0200
|
||||
+++ src/Makefile 2020-07-23 11:57:24.072183404 +0200
|
||||
@@ -129,8 +129,48 @@
|
||||
|
||||
# List of used library files
|
||||
AUTO_LIBS=$(LIB_IOTK)
|
||||
-# Inclusion of system dependent files
|
||||
-include $(IDEHOME)/make.sys
|
||||
+# -----------------------------
|
||||
+# # # compilation rules
|
||||
+
|
||||
+.SUFFIXES :
|
||||
+.SUFFIXES : .o .c .F .f90
|
||||
+
|
||||
+.F.o:
|
||||
+ @rm -f $*.f90
|
||||
+ (eval $(FPP) $(IFLAGS) $(dopts) $*.F > $*.f90 ) > /dev/null
|
||||
+ (eval $(FC) $(FCFLAGS) -c $*.f90 ) > /dev/null
|
||||
+ @rm -f $*.f90
|
||||
+
|
||||
+# -----------------------------
|
||||
+# # # compiler definitions
|
||||
+
|
||||
+make = make
|
||||
+CC = mpiicc
|
||||
+CFLAGS = -O2 -xHost -ftz -fp-speculation=safe -fp-model source -D_C_US -D_FORTRAN_US $(IFLAGS)
|
||||
+CPP = mpiicc -E
|
||||
+FPP = fpp -free -P
|
||||
+CPPFLAGS = $(IFLAGS)
|
||||
+FC = mpiifort
|
||||
+MPIF90 = mpiifort
|
||||
+FCFLAGS = -nofor_main $(IFLAGS)
|
||||
+F77 = mpiifort
|
||||
+FFLAGS = -O2 -xHost -ftz -fp-speculation=safe -fp-model source
|
||||
+LD = mpiifort
|
||||
+LDFLAGS = -nofor_main $(IFLAGS)
|
||||
+AR = ar
|
||||
+ARFLAGS = -ru
|
||||
+RANLIB = echo
|
||||
+#RANLIB = @ranlib@
|
||||
+
|
||||
+# -----------------------------
|
||||
+# # # libraries
|
||||
+
|
||||
+#
|
||||
+###LIBS = $(extlibs_prefix)/$(fc_kind)/$(f90)/lib/libiotk.a
|
||||
+LIBS = ./libiotk.a
|
||||
+IFLAGS = -I./ -I../ -I../include
|
||||
+
|
||||
+
|
||||
# Macro (re)definitions from OPTIONS file (keyword DEFINITION)
|
||||
PRECISION = $(FAUTODBL)
|
||||
|
||||
34
l/libxc/libxc-2.2.3-intel-2020a.eb
Normal file
34
l/libxc/libxc-2.2.3-intel-2020a.eb
Normal file
@ -0,0 +1,34 @@
|
||||
# JH 2020
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'libxc'
|
||||
version = '2.2.3'
|
||||
|
||||
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
|
||||
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
|
||||
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'opt': True}
|
||||
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
source_urls = ['https://www.tddft.org/programs/libxc/down/%(version)s']
|
||||
|
||||
configopts = 'FC="$F77" FCFLAGS="$FFLAGS" --enable-shared'
|
||||
|
||||
# From the libxc mailing list
|
||||
# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
|
||||
# a fully working testsuite soon (unless someone wants to volunteer to do
|
||||
# it, of course ) In the meantime, unless the majority of the tests
|
||||
# fail, your build should be fine.
|
||||
#runtest = 'check'
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['lib/libxc.a', 'lib/libxc.%s' % SHLIB_EXT],
|
||||
'dirs': ['include'],
|
||||
}
|
||||
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'chem'
|
||||
26
n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb
Normal file
26
n/netCDF-Fortran/netCDF-Fortran-4.5.2-intel-2020a.eb
Normal file
@ -0,0 +1,26 @@
|
||||
# JH 2020
|
||||
|
||||
name = 'netCDF-Fortran'
|
||||
version = '4.5.2'
|
||||
|
||||
homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
|
||||
description = """NetCDF (network Common Data Form) is a set of software libraries
|
||||
and machine-independent data formats that support the creation, access, and sharing of array-oriented
|
||||
scientific data."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'pic': True, 'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
|
||||
sources = ['v%(version)s.tar.gz']
|
||||
|
||||
builddependencies = [
|
||||
('M4', '1.4.18'),
|
||||
]
|
||||
|
||||
dependencies = [('netCDF', '4.7.3')]
|
||||
|
||||
# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
|
||||
parallel = 1
|
||||
|
||||
moduleclass = 'data'
|
||||
53
y/Yambo/Yambo-4.5.2-intel-2020a.eb
Normal file
53
y/Yambo/Yambo-4.5.2-intel-2020a.eb
Normal file
@ -0,0 +1,53 @@
|
||||
# JH 2020
|
||||
|
||||
easyblock = 'MakeCp'
|
||||
|
||||
name = 'Yambo'
|
||||
version = '4.5.2'
|
||||
|
||||
homepage = 'http://www.yambo-code.org'
|
||||
description = """Yambo is a FORTRAN/C code for Many-Body calculations in solid state and molecular physics.
|
||||
Yambo relies on the Kohn-Sham wavefunctions generated by two DFT public codes: abinit, and PWscf."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2020a'}
|
||||
toolchainopts = {'usempi': True}
|
||||
|
||||
source_urls = ['https://github.com/yambo-code/yambo/archive']
|
||||
sources = ["%(version)s.tar.gz"]
|
||||
|
||||
dependencies = [
|
||||
('netCDF-Fortran', '4.5.2'),
|
||||
('libxc', '2.2.3'),
|
||||
('IOTK', '1.2.2'),
|
||||
]
|
||||
|
||||
#with_configure = True
|
||||
|
||||
#configopts = 'CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" '
|
||||
#configopts += '--with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" '
|
||||
#configopts += '--with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" '
|
||||
#configopts += '--with-netcdf-libs="-lnetcdff -lnetcdf" '
|
||||
#configopts += '--with-hdf5-path=$EBROOTHDF5 '
|
||||
#configopts += '--with-libxc-path=$EBROOTLIBXC '
|
||||
#configopts += '--enable-iotk '
|
||||
#onfigopts += '--with-iotk-path=$EBROOTIOTK '
|
||||
#configopts += '--enable-dp --enable-memory-profile --disable-open-mp '
|
||||
|
||||
prebuildopts = './configure --build=x86_64-pc-linux-gnu --host=x86_64-pc-linux-gnu CPPFLAGS="" FCFLAGS="-nofor_main" --with-blas-libs="$LIBBLAS" --with-lapack-libs="$LIBLAPACK" --with-blacs-libs="$LIBBLACS" --with-scalapack-libs="$LIBSCALAPACK" --with-fft-libs="$LIBFFT" --with-netcdf-libs="-lnetcdff -lnetcdf" --with-hdf5-path=$EBROOTHDF5 --with-libxc-path=$EBROOTLIBXC --enable-iotk --with-iotk-path=$EBROOTIOTK --enable-dp --enable-memory-profile --disable-open-mp && '
|
||||
|
||||
buildopts = 'all'
|
||||
|
||||
parallel = 1
|
||||
|
||||
files_to_copy = [
|
||||
(['bin/*'], 'bin'),
|
||||
(['lib/*.a'], 'lib'),
|
||||
(['include/*'], 'include'),
|
||||
]
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/' + x for x in ['a2y', 'p2y', 'yambo', 'ypp']],
|
||||
'dirs': []
|
||||
}
|
||||
|
||||
moduleclass = 'phys'
|
||||
Loading…
x
Reference in New Issue
Block a user