From d687ee35050b85369034f7c2c1b345427b480bb9 Mon Sep 17 00:00:00 2001 From: Susi Lehtola Date: May 12 2014 23:50:57 +0000 Subject: Update to newest snapshot. Drop BR: ruby-devel. --- 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 - 4.0-0.11.0c7ea928git +- Update to newest git snapshot. +- Remove BR: ruby-devel. + * Mon Mar 10 2014 Susi Lehtola - 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