From 7549211b275b35c98664418cccf3b89621a64037 Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Fri, 8 Dec 2017 11:48:06 +0100 Subject: [PATCH 1/3] Add setup.cfg for bumpversion --- setup.cfg | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 setup.cfg diff --git a/setup.cfg b/setup.cfg new file mode 100644 index 0000000..8eec743 --- /dev/null +++ b/setup.cfg @@ -0,0 +1,6 @@ +[bumpversion] +current_version = 0.1.0 +commit = True +tag = True + +[bumpversion:file:CMakeLists.txt] From aa8fa5080740ec3ea3ccc1d1a882f57842944a3c Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Mon, 5 Feb 2018 21:57:53 +0100 Subject: [PATCH 2/3] Add note --- src/gscf/PulayDiisScf.hh | 1 + 1 file changed, 1 insertion(+) diff --git a/src/gscf/PulayDiisScf.hh b/src/gscf/PulayDiisScf.hh index b6f5e25..236aad3 100644 --- a/src/gscf/PulayDiisScf.hh +++ b/src/gscf/PulayDiisScf.hh @@ -409,6 +409,7 @@ void PulayDiisScf::update_diis_diagmat(state_type& s) const { // TODO Ignore Fock matrices where the coefficient is too small // and add the coefficient value to the fock matrix which has the // largest value already + // or alternatively renormalise // Form linear combination according to coefficients: auto probmat_pit = std::begin(s.prev_problem_matrix_ptrs); From 6b16c2344e1cf951f6746d09ae438ef1d7a5af7b Mon Sep 17 00:00:00 2001 From: "Michael F. Herbst" Date: Sun, 2 Sep 2018 17:54:07 +0200 Subject: [PATCH 3/3] Move AUTORS.md to AUTHORS.md --- AUTORS.md => AUTHORS.md | 0 1 file changed, 0 insertions(+), 0 deletions(-) rename AUTORS.md => AUTHORS.md (100%) diff --git a/AUTORS.md b/AUTHORS.md similarity index 100% rename from AUTORS.md rename to AUTHORS.md