From 682ca74f08c8971b946b24b5b398749f4275c403 Mon Sep 17 00:00:00 2001 From: Jonathan Moussa Date: Tue, 3 Dec 2024 13:22:16 -0500 Subject: [PATCH 1/2] Remove erroneous barrier for 4 atoms --- src/geometry/gmetry.F90 | 1 - 1 file changed, 1 deletion(-) diff --git a/src/geometry/gmetry.F90 b/src/geometry/gmetry.F90 index 210877be..1fd0574b 100644 --- a/src/geometry/gmetry.F90 +++ b/src/geometry/gmetry.F90 @@ -109,7 +109,6 @@ subroutine gmetry(geo, coord) coord(3,3) = coord(3,2) end if - if(size(na) == 4) call exit(1) do i = 4, natoms if (na(i) == 0) then coord(:,i) = geo(:,i) ! Coordinate is already Cartesian From 820ebdb2bfc4d2ea30f98c1bb708ef56e4e7f660 Mon Sep 17 00:00:00 2001 From: Jonathan Moussa Date: Tue, 3 Dec 2024 13:23:06 -0500 Subject: [PATCH 2/2] Increment patch level --- CITATION.cff | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/CITATION.cff b/CITATION.cff index 964c6328..a6caf152 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -2,9 +2,9 @@ cff-version: 1.2.0 message: "If you use this software for a scientific publication, please cite it as below." title: MOPAC type: software -version: 23.0.2 +version: 23.0.3 doi: 10.5281/zenodo.6511958 -date-released: 2024-11-18 +date-released: 2024-12-03 authors: - family-names: Moussa given-names: "Jonathan E."