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Siesta: only apply patch to <4.1 and fix Intel compiler (#6466)

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* Siesta: add 3.2 and don't apply patch to 4.1

* siesta: fix bad optimization with Intel compiler

* siesta: Fix download URL

* siesta: build utilities too

* siesta: fix binary name collision

* siesta: Cleanup
This commit is contained in:
Michael Kuron 2018-01-06 19:03:54 +01:00 committed by Adam J. Stewart
parent ce0c77c991
commit 38fabce2aa
2 changed files with 54 additions and 10 deletions
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32
var/spack/repos/builtin/packages/siesta/configure.patch
View file

@ -18,4 +18,36 @@
else
NETCDF_LIBS="";tw_netcdf_ok=no;if test ! -z "$with_netcdf"; then { { echo "$as_me:$LINENO: error: Could not find NetCDF library." >&5
echo "$as_me: error: Could not find NetCDF library." >&2;}
--- a/Util/TBTrans_rep/Makefile 2017-12-08 09:49:02.307877000 +0100
+++ b/Util/TBTrans_rep/Makefile 2017-12-08 09:49:44.385288000 +0100
@@ -14,7 +14,7 @@
# Please see note about Linear-Algebra libraries below
#
-default: what tbtrans
+default: what tbtrans_rep
VPATH:=$(shell pwd)/../../Src
OBJDIR=Obj
@@ -91,16 +91,16 @@
"ARCH_MAKE=../$(ARCH_MAKE)" \
"INCFLAGS=$(LINALG_INCFLAGS)" "FFLAGS=$(FFLAGS:$(IPO_FLAG)=)" $(LINALG))
-tbtrans: FPPFLAGS+=$(DEFS_PREFIX) -DTBTRANS
-tbtrans: DEFS+=$(DEFS_PREFIX) -DTBTRANS
-tbtrans: $(MPI_INTERFACE) $(FDF) $(TBTOBJS) $(SYSOBJ) $(LINALG)
- $(FC) $(FFLAGS) $(LDFLAGS) -o tbtrans \
+tbtrans_rep: FPPFLAGS+=$(DEFS_PREFIX) -DTBTRANS
+tbtrans_rep: DEFS+=$(DEFS_PREFIX) -DTBTRANS
+tbtrans_rep: $(MPI_INTERFACE) $(FDF) $(TBTOBJS) $(SYSOBJ) $(LINALG)
+ $(FC) $(FFLAGS) $(LDFLAGS) -o tbtrans_rep \
$(TBTOBJS) $(MPI_INTERFACE) \
$(FDF) $(LIBS) $(LINALG) || echo "***Please see top of Makefile"
clean:
@echo "==> Cleaning object, library, and executable files"
- rm -f tbtrans *.o *.a *.mod
+ rm -f tbtrans_rep *.o *.a *.mod
rm -rf ./fdf
rm -rf ./MPI
rm -rf ./Libs

26
var/spack/repos/builtin/packages/siesta/package.py
View file

@ -24,6 +24,7 @@
##############################################################################
from spack import *
import os
class Siesta(Package):
@ -31,11 +32,11 @@ class Siesta(Package):
dynamics simulations of molecules and solids."""
homepage = "https://departments.icmab.es/leem/siesta/"
url = "https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz"
version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08')
version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08', url='https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz')
version('3.2-pl-5', '27a300c65eb2a25d107d910d26aaf81a', url='http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz')
patch('configure.patch')
patch('configure.patch', when='@:4.0')
depends_on('mpi')
depends_on('blas')
@ -63,11 +64,14 @@ def configure(self, spec, prefix):
# Intel's mpiifort is not found
'MPIFC=%s' % spec['mpi'].mpifc
]
with working_dir('Obj'):
sh('../Src/configure', *configure_args)
sh('../Src/obj_setup.sh')
with working_dir('Obj_trans', create=True):
for d in ['Obj', 'Obj_trans']:
with working_dir(d, create=True):
sh('../Src/configure', *configure_args)
if spec.satisfies('@:4.0%intel'):
with open('arch.make', 'a') as f:
f.write('\natom.o: atom.F\n')
f.write('\t$(FC) -c $(FFLAGS) -O1')
f.write('$(INCFLAGS) $(FPPFLAGS) $<')
sh('../Src/obj_setup.sh')
def build(self, spec, prefix):
@ -75,6 +79,9 @@ def build(self, spec, prefix):
make(parallel=False)
with working_dir('Obj_trans'):
make('transiesta', parallel=False)
with working_dir('Util'):
sh = which('sh')
sh('build_all.sh')
def install(self, spec, prefix):
mkdir(prefix.bin)
@ -82,3 +89,8 @@ def install(self, spec, prefix):
install('siesta', prefix.bin)
with working_dir('Obj_trans'):
install('transiesta', prefix.bin)
for root, _, files in os.walk('Util'):
for fname in files:
fname = join_path(root, fname)
if os.access(fname, os.X_OK):
install(fname, prefix.bin)