diff --git a/.gitignore b/.gitignore index 49d1cb2..7e11017 100644 --- a/.gitignore +++ b/.gitignore @@ -1,3 +1,4 @@ /psi4.0b5.tar.gz /psi4public-0c7ea92851e44ea5df8ac181200c6a277651a8fa.tar.gz /psi4public-6a655591f74cb10649d15f653fa2e66e168c073f.tar.gz +/psi4public-c7deee99c79850d3f64737fea130d26a8ad33315.tar.gz diff --git a/psi4-frag.patch b/psi4-frag.patch deleted file mode 100644 index c0afc1d..0000000 --- a/psi4-frag.patch +++ /dev/null @@ -1,12 +0,0 @@ -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.spec b/psi4.spec index 7e079f6..3ee26b2 100644 --- a/psi4.spec +++ b/psi4.spec @@ -2,7 +2,7 @@ %bcond_with tests # git snapshot -%global commit 6a655591f74cb10649d15f653fa2e66e168c073f +%global commit c7deee99c79850d3f64737fea130d26a8ad33315 %global shortcommit %(c=%{commit}; echo ${c:0:7}) # Define a macro for calling ../configure instead of ./configure @@ -22,8 +22,6 @@ Source0: https://github.com/psi4/psi4public/archive/%{commit}/psi4public- Patch0: psi4-systemlibint.patch # Force system boost Patch1: psi4-systemboost.patch -# Fix compile -Patch2: psi4-frag.patch BuildRequires: autoconf BuildRequires: automake @@ -162,8 +160,8 @@ make -C objdir-%{_target_platform} quicktests %doc COPYING LICENSE htmldoc/* %changelog -* Wed Aug 19 2014 Susi Lehtola - 4.0-0.16.6a655591 -- Update to newer snapshot. +* Thu Sep 10 2014 Susi Lehtola - 4.0-0.16.c7deee99 +- Update to newest snapshot. - Requires libint(api). * Sun Aug 17 2014 Fedora Release Engineering - 4.0-0.15.0c7ea92git.1 diff --git a/sources b/sources index a1acd05..9b89d9a 100644 --- a/sources +++ b/sources @@ -1 +1 @@ -c3618f2682dea3efff35b1372f3ad071 psi4public-6a655591f74cb10649d15f653fa2e66e168c073f.tar.gz +9c1978d67a7418a2825940b65a305c31 psi4public-c7deee99c79850d3f64737fea130d26a8ad33315.tar.gz