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authorMichael Kuron <mkuron@users.noreply.github.com>2018-01-06 19:03:54 +0100
committerAdam J. Stewart <ajstewart426@gmail.com>2018-01-06 12:03:54 -0600
commit38fabce2aabbf5a131b4ca056187bc5afe092983 (patch)
tree05e5f6fe964d87355383458ca4975739c0c6c085
parentce0c77c9913dc731df2c8c8516ec8bc052ba5f73 (diff)
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Siesta: only apply patch to <4.1 and fix Intel compiler (#6466)
* 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
-rw-r--r--var/spack/repos/builtin/packages/siesta/configure.patch34
-rw-r--r--var/spack/repos/builtin/packages/siesta/package.py30
2 files changed, 54 insertions, 10 deletions
diff --git a/var/spack/repos/builtin/packages/siesta/configure.patch b/var/spack/repos/builtin/packages/siesta/configure.patch
index 8371c9e9bb..577c77f529 100644
--- a/var/spack/repos/builtin/packages/siesta/configure.patch
+++ b/var/spack/repos/builtin/packages/siesta/configure.patch
@@ -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) $(LINALG) || echo "***Please see top of Makefile"
+
+ clean:
+ @echo "==> Cleaning object, library, and executable files"
+- rm -f tbtrans *.o *.a *.mod
++ rm -f tbtrans_rep *.o *.a *.mod
+ rm -rf ./fdf
+ rm -rf ./MPI
+ rm -rf ./Libs
diff --git a/var/spack/repos/builtin/packages/siesta/package.py b/var/spack/repos/builtin/packages/siesta/package.py
index 536aac44b0..ffb8c12de1 100644
--- a/var/spack/repos/builtin/packages/siesta/package.py
+++ b/var/spack/repos/builtin/packages/siesta/package.py
@@ -24,6 +24,7 @@
##############################################################################
from spack import *
+import os
class Siesta(Package):
@@ -31,11 +32,11 @@ class Siesta(Package):
dynamics simulations of molecules and solids."""
homepage = "https://departments.icmab.es/leem/siesta/"
- url = "https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz"
- version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08')
+ version('4.0.1', '5cb60ce068f2f6e84fa9184ffca94c08', url='https://launchpad.net/siesta/4.0/4.0.1/+download/siesta-4.0.1.tar.gz')
+ version('3.2-pl-5', '27a300c65eb2a25d107d910d26aaf81a', url='http://departments.icmab.es/leem/siesta/CodeAccess/Code/siesta-3.2-pl-5.tgz')
- patch('configure.patch')
+ patch('configure.patch', when='@:4.0')
depends_on('mpi')
depends_on('blas')
@@ -63,18 +64,24 @@ class Siesta(Package):
# Intel's mpiifort is not found
'MPIFC=%s' % spec['mpi'].mpifc
]
- with working_dir('Obj'):
- sh('../Src/configure', *configure_args)
- sh('../Src/obj_setup.sh')
- with working_dir('Obj_trans', create=True):
- sh('../Src/configure', *configure_args)
- sh('../Src/obj_setup.sh')
+ for d in ['Obj', 'Obj_trans']:
+ with working_dir(d, create=True):
+ sh('../Src/configure', *configure_args)
+ if spec.satisfies('@:4.0%intel'):
+ with open('arch.make', 'a') as f:
+ f.write('\natom.o: atom.F\n')
+ f.write('\t$(FC) -c $(FFLAGS) -O1')
+ f.write('$(INCFLAGS) $(FPPFLAGS) $<')
+ sh('../Src/obj_setup.sh')
def build(self, spec, prefix):
with working_dir('Obj'):
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 @@ class Siesta(Package):
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)