Merge pull request #232 from openmopac/4atom-patch

Fix API failure w/ 4 atoms
openmopac · Dec 3, 2024 · 490725e · 490725e
2 parents 48500c0 + 820ebdb
commit 490725e
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diff --git 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."

diff --git 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