[psi4] Update to newest snapshot. Drop BR: ruby-devel.

Mon May 12 23:51:08 UTC 2014

commit d687ee35050b85369034f7c2c1b345427b480bb9
Author: Susi Lehtola <jussilehtola at fedoraproject.org>
Date:   Tue May 13 02:50:57 2014 +0300

    Update to newest snapshot. Drop BR: ruby-devel.

 .gitignore             |    1 +
 psi4-frag.patch        |   12 ++++++++++++
 psi4-systemboost.patch |   31 ++++++++++++++-----------------
 psi4.spec              |   18 ++++++++++++++----
 sources                |    2 +-
 5 files changed, 42 insertions(+), 22 deletions(-)
---

diff --git a/.gitignore b/.gitignore
index ecd897b..73b367f 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,2 @@
 /psi4.0b5.tar.gz
+/psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa.tar.gz
diff --git a/psi4-frag.patch b/psi4-frag.patch
new file mode 100644
index 0000000..c0afc1d
--- /dev/null
+++ b/psi4-frag.patch
@@ -0,0 +1,12 @@
+diff -up psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc.orig psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc
+--- psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc.orig	2014-05-05 18:16:48.000000000 +0300
++++ psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/src/bin/optking/frag.cc	2014-05-13 01:52:33.849523100 +0300
+@@ -305,7 +305,7 @@ int FRAG::add_auxiliary_bonds(void) {
+       double R = v3d_dist(geom[a], geom[b]);
+       double Rcov = (cov_radii[Zint[a]] + cov_radii[Zint[b]])/_bohr2angstroms;
+ 
+-      if (R < Rcov * Opt_params.auxiliary_bonds_factor) {
++      if (R < Rcov * Opt_params.auxiliary_bond_factor) {
+         STRE *one_stre = new STRE(a,b);
+         if (!present(one_stre)) {
+           intcos.push_back(one_stre);
diff --git a/psi4-systemboost.patch b/psi4-systemboost.patch
index 0b67bda..497a5f2 100644
--- a/psi4-systemboost.patch
+++ b/psi4-systemboost.patch
@@ -1,14 +1,14 @@
-diff -up psi4.0b5/configure.ac.systemboost psi4.0b5/configure.ac
---- psi4.0b5/configure.ac.systemboost	2013-08-16 13:32:39.599466878 +0300
-+++ psi4.0b5/configure.ac	2013-08-16 13:33:40.255919071 +0300
-@@ -616,28 +616,8 @@ BOOST_LDFLAGS=''
+diff -up psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/configure.ac.systemboost psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/configure.ac
+--- psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/configure.ac.systemboost	2014-05-13 01:23:09.168802182 +0300
++++ psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/configure.ac	2014-05-13 01:24:03.023429871 +0300
+@@ -615,28 +615,8 @@ BOOST_LDFLAGS=''
  AC_SEARCH_LIBS(clock_gettime, rt, BOOST_LDFLAGS='-lrt')
  
  if test "x${have_boost}" == "x0"; then
 -    HAVE_BOOST=0
 -    AC_SUBST(HAVE_BOOST)
 -
--    BOOSTVER='boost_1_53_0'
+-    BOOSTVER='boost_1_55_0'
 -    AC_SUBST(BOOSTVER)
 -
 -    BOOST_CPPFLAGS='-I$(top_objdir)/boost/$(BOOSTVER)'
@@ -32,7 +32,7 @@ diff -up psi4.0b5/configure.ac.systemboost psi4.0b5/configure.ac
  fi
  
  PSICPPFLAGS='-I. $(BOOST_CPPFLAGS) -I$(top_objdir)/include -I$(top_srcdir)/include -I$(top_srcdir)/src/lib -I$(top_objdir)/src/lib'
-@@ -896,7 +876,6 @@ FFLAGS='$(FDBG) $(FOPT) $(FOTH) $(FSTATI
+@@ -891,7 +871,6 @@ FFLAGS='$(FDBG) $(FOPT) $(FOTH) $(FSTATI
  ########
  
  AC_CONFIG_FILES([
@@ -40,18 +40,15 @@ diff -up psi4.0b5/configure.ac.systemboost psi4.0b5/configure.ac
            include/Makefile
            Makefile lib/Makefile src/Makefile
            src/lib/Makefile src/lib/MakeRules src/lib/MakeVars
-diff -up psi4.0b5/Makefile.in.systemboost psi4.0b5/Makefile.in
---- psi4.0b5/Makefile.in.systemboost	2013-07-02 00:11:05.000000000 +0300
-+++ psi4.0b5/Makefile.in	2013-08-16 13:32:39.601466827 +0300
-@@ -7,9 +7,9 @@ MAKE_MADNESS=@BUILD_MADNESS@
+diff -up psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/Makefile.in.systemboost psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/Makefile.in
+--- psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/Makefile.in.systemboost	2014-05-13 01:23:09.171802105 +0300
++++ psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa/Makefile.in	2014-05-13 01:24:27.363810219 +0300
+@@ -4,7 +4,7 @@ SHELL = /bin/sh
+ 
  default: all
  
- ifeq ($(MAKE_MADNESS),1)
--  subdirs = boost madness/src/lib/world madness/src/lib/misc madness/src/lib/tensor lib include src
-+  subdirs = madness/src/lib/world madness/src/lib/misc madness/src/lib/tensor lib include src
- else
--  subdirs = boost lib include src
-+  subdirs = lib include src
- endif
+-subdirs = boost lib include src
++subdirs = lib include src
  
  top_srcdir = @top_srcdir@
+ srcdir = @srcdir@
diff --git a/psi4.spec b/psi4.spec
index 1c1c44b..e9cf1b3 100644
--- a/psi4.spec
+++ b/psi4.spec
@@ -1,20 +1,26 @@
+# git snapshot
+%global commit 0c7ea92851e44ea5df8ac181200c6a277651a8fa
+%global shortcommit %(c=%{commit}; echo ${c:0:7})
+
 # Define a macro for calling ../configure instead of ./configure
 %global dconfigure %(printf %%s '%configure' | sed 's!\./configure!../configure!g')
 
 Name:           psi4
 Version:        4.0
-Release:        0.10.b5%{?dist}
+Release:        0.11.%{shortcommit}git%{?dist}
 Summary:        An ab initio quantum chemistry package
 Group:          Applications/Engineering
 License:        GPLv2+ and MIT
 URL:            http://www.psicode.org/
 #Source0:       http://downloads.sourceforge.net/psicode/psi-%{version}.tar.bz
-Source0:        http://downloads.sourceforge.net/psicode/psi4.0b5.tar.gz
+Source0:        https://github.com/psi4/psi4public/archive/%{commit}/psi4public-%{commit}.tar.gz
 
 # Use system libint
 Patch0:         psi4-systemlibint.patch
 # Force system boost
 Patch1:         psi4-systemboost.patch
+# Fix compile
+Patch2:         psi4-frag.patch
 
 BuildRequires:  autoconf
 BuildRequires:  automake
@@ -27,7 +33,6 @@ BuildRequires:  flex
 BuildRequires:  gcc-gfortran
 BuildRequires:  libint-devel >= 1.1.5-3
 BuildRequires:  perl
-BuildRequires:  ruby-devel
 BuildRequires:  python2-devel >= 2.6
 BuildRequires:  numpy
 
@@ -80,9 +85,10 @@ BuildArch: noarch
 This package contains the user's and programmer's manual for psi.
 
 %prep
-%setup -q -n psi4.0b5
+%setup -q -n psi4public-%{commit}
 %patch0 -p1 -b .systemlibint
 %patch1 -p1 -b .systemboost
+%patch2 -p1 -b .frag
 
 # Get rid of bundled boost
 rm -rf boost/
@@ -151,6 +157,10 @@ make -C objdir-%{_target_platform} quicktests
 %doc COPYING LICENSE htmldoc/*
 
 %changelog
+* Tue May 13 2014 Susi Lehtola <jussilehtola at fedoraproject.org> - 4.0-0.11.0c7ea928git
+- Update to newest git snapshot.
+- Remove BR: ruby-devel.
+
 * Mon Mar 10 2014 Susi Lehtola <jussilehtola at fedoraproject.org> - 4.0-0.10.b5
 - Rebuild against updated libint.
 
diff --git a/sources b/sources
index f794ef7..4515e53 100644
--- a/sources
+++ b/sources
@@ -1 +1 @@
-f6c43be5b4716ced02191c7aee518894  psi4.0b5.tar.gz
+fa78162053c4191d63ec99c401d22e9d  psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa.tar.gz
