[nwchem] upstream update

Marcin Dulak marcindulak at fedoraproject.org
Sat Nov 15 14:49:36 UTC 2014 

commit 9c070c1b68fad4953f3e139134f9bfb67c4b0dbc
Author: marcindulak <Marcin.Dulak at gmail.com>
Date:   Sat Nov 15 15:49:10 2014 +0100

    upstream update

 .gitignore  |    2 ++
 nwchem.spec |   42 ++++++++++++++++++++++++++++--------------
 sources     |    3 ++-
 3 files changed, 32 insertions(+), 15 deletions(-)
---
diff --git a/.gitignore b/.gitignore
index d424b58..5b69c79 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,3 @@
 /Nwchem-6.3.revision2-src.2013-10-17.tar.gz
+/Makefile_gcc4x8x9.patch
+/Nwchem-6.5.revision26243-src.2014-09-10.tar.gz
diff --git a/nwchem.spec b/nwchem.spec
index 63be083..e20a978 100644
--- a/nwchem.spec
+++ b/nwchem.spec
@@ -1,14 +1,14 @@
 %global upstream_name Nwchem
 
-%{?!major_version: %global major_version 6.3}
-%{?!minor_version: %global minor_version 2}
-%{?!posttag: %global posttag 2013-10-17}
+%{?!major_version: %global major_version 6.5}
+%{?!minor_version: %global minor_version 26243}
+%{?!posttag: %global posttag 2014-09-10}
 
 %ifarch %ix86 %arm arm
 %global make64_to_32 0
 %global NWCHEM_TARGET LINUX
 %endif
-%ifarch x86_64
+%ifarch x86_64 aarch64
 %global make64_to_32 1
 %global NWCHEM_TARGET LINUX64
 # nwchem by default assumes that python is installed
@@ -28,11 +28,12 @@ ExcludeArch: ppc64
 # Global Arrays (part of Nwchem source) is FTBFS on ARM
 # https://bugzilla.redhat.com/show_bug.cgi?id=964424
 ExcludeArch: %arm
+ExcludeArch: aarch64
 
 %if 0%{?el6}
-%global mpich mpich2
-%global mpich_load %_mpich2_load
-%global mpich_unload %_mpich2_unload
+%global mpich mpich
+%global mpich_load %_mpich_load
+%global mpich_unload %_mpich_unload
 %else
 %global mpich mpich
 %global mpich_load %_mpich_load
@@ -50,13 +51,14 @@ ExcludeArch: %arm
 
 Name:			nwchem
 Version:		%{major_version}.%{minor_version}
-Release:		12%{?dist}
+Release:		13%{?dist}
 Summary:		Delivering High-Performance Computational Chemistry to Science
 
 License:		ECL 2.0
 URL:			http://www.nwchem-sw.org/
 # Nwchem changes naming convention of tarballs very often!
 Source0:		http://www.nwchem-sw.org/images/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}.tar.gz
+Patch0:			Makefile_gcc4x8x9.patch
 
 # https://fedoraproject.org/wiki/Packaging:Guidelines#Compiler_flags
 # One needs to patch gfortran/gcc makefiles in order to use
@@ -66,7 +68,7 @@ Source0:		http://www.nwchem-sw.org/images/%{upstream_name}-%{major_version}.revi
 # https://bugzilla.redhat.com/show_bug.cgi?id=1037075
 
 
-%global PKG_TOP ${RPM_BUILD_DIR}/%{name}-%{major_version}.revision%{minor_version}-src.%{posttag}
+%global PKG_TOP ${RPM_BUILD_DIR}/%{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
 
 BuildRequires:		time
 
@@ -154,7 +156,9 @@ This package contains the data files.
 
 
 %prep
-%setup -q -n %{name}-%{major_version}.revision%{minor_version}-src.%{posttag}
+%setup -q -n %{upstream_name}-%{major_version}.revision%{minor_version}-src.%{posttag}
+# gcc 4{8,9} patch
+%patch0 -p0
 # remove -march=native -mtune=native -mfpmath=sse: cause koji to fail with
 # f951: error: CPU you selected does not support x86-64 instruction set
 sed -e 's|-march=native||g' -i src/config/makefile.h
@@ -187,8 +191,11 @@ echo export NWCHEM_TARGET=%{NWCHEM_TARGET} >> settings.sh
 echo export CC=gcc >> settings.sh
 echo export FC=gfortran >> settings.sh
 #
-echo export LARGE_FILES=TRUE >> settings.sh
 echo export USE_NOFSCHECK=TRUE >> settings.sh
+echo export NWCHEM_FSCHECK=N >> settings.sh
+echo export LARGE_FILES=TRUE >> settings.sh
+echo export MRCC_THEORY=TRUE >> settings.sh
+echo export NWCHEM_LONG_PATHS=Y >> settings.sh
 #
 echo export PYTHONHOME=/usr  >> settings.sh
 echo export PYTHONVERSION=%{python_version} >> settings.sh
@@ -196,9 +203,9 @@ echo export PYTHONLIBTYPE=%{PYTHONLIBTYPE} >> settings.sh
 %if 0%{?USE_PYTHON64}
 echo export USE_PYTHON64=y >> settings.sh
 %endif
-echo export HAS_BLAS=yes  >> settings.sh
-echo export BLASOPT="'%{BLASOPT}'"  >> settings.sh
-echo export BLAS_SIZE="'%{BLAS_SIZE}'"  >> settings.sh
+echo export HAS_BLAS=yes >> settings.sh
+echo export BLASOPT="'%{BLASOPT}'" >> settings.sh
+echo export BLAS_SIZE="'%{BLAS_SIZE}'" >> settings.sh
 echo export MAKE='%{__make}' >> settings.sh
 echo '$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config.log' > make.sh
 %if 0%{?make64_to_32}
@@ -226,6 +233,7 @@ echo export MPI_LIB=$MPI_LIB >> ../compile$MPI_SUFFIX.sh; \
 echo export MPI_INCLUDE=$MPI_INCLUDE >> ../compile$MPI_SUFFIX.sh; \
 if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_f90.so" ]; then echo export LIBMPI="'-lmpi -lmpi_f90 -lmpi_f77'" >> ../compile$MPI_SUFFIX.sh; fi; \
 if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempi.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempi -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
+if [ "$MPI_SUFFIX" == "_openmpi" ] && [ -r "$MPI_LIB/libmpi_usempif08.so" ]; then echo export LIBMPI="'-lmpi -lmpi_usempif08 -lmpi_mpifh'" >> ../compile$MPI_SUFFIX.sh; fi; \
 if [ "$MPI_SUFFIX" == "_mpich2" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
 if [ "$MPI_SUFFIX" == "_mpich" ]; then echo export LIBMPI='-lmpich' >> ../compile$MPI_SUFFIX.sh; fi; \
 cat ../make.sh >> ../compile$MPI_SUFFIX.sh; \
@@ -444,6 +452,12 @@ mv QA.orig QA
 
 
 %changelog
+* Sat Nov 15 2014 Marcin Dulak <Marcin.Dulak at gmail.com> - 6.5.26243-13
+- upstream update
+- MRCC_THEORY and NWCHEM_LONG_PATHS enabled
+- exclude aarch64
+- mpich3 on el6
+
 * Sun Aug 17 2014 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 6.3.2-12
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_21_22_Mass_Rebuild
 
diff --git a/sources b/sources
index 6a9c94f..c941166 100644
--- a/sources
+++ b/sources
@@ -1 +1,2 @@
-f961c1e5ee46fbc8718cf7b1b59bafa9  Nwchem-6.3.revision2-src.2013-10-17.tar.gz
+e4474ec3b56f43d97698311a4df72e0f  Makefile_gcc4x8x9.patch
+39f4c5974367f47e08328f442833e0f9  Nwchem-6.5.revision26243-src.2014-09-10.tar.gz

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