Merge pull request #257 from openmopac/patch-23.1.2

Fix API bug with no moveable objects

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: 23.1.1
+version: 23.1.2
 doi: 10.5281/zenodo.6511958
-date-released: 2025-02-11
+date-released: 2025-02-17
 authors:
   - family-names: Moussa
     given-names: "Jonathan E."

src/interface/mopac_api_operations.F90

@@ -63,7 +63,8 @@ module subroutine mopac_scf(system, state, properties) bind(c)
     type(mopac_state), intent(inout) :: state
     type(mopac_properties), intent(out) :: properties
 
-    keywrd = " 1SCF PULAY GRADIENTS BONDS"
+    keywrd = " 1SCF PULAY BONDS"
+    if (system%natom_move + system%nlattice_move > 0) keywrd = trim(keywrd) // " GRADIENTS"
     call mopac_initialize(system)
     if (.not. moperr) call mopac_load(state)
     ! call computational routine for SCF calculations
@@ -127,7 +128,8 @@ module subroutine mozyme_scf(system, state, properties) bind(c)
     type(mozyme_state), intent(inout) :: state
     type(mopac_properties), intent(out) :: properties
 
-    keywrd = " MOZYME 1SCF GRADIENTS ALLBONDS"
+    keywrd = " MOZYME 1SCF ALLBONDS"
+    if (system%natom_move + system%nlattice_move > 0) keywrd = trim(keywrd) // " GRADIENTS"
     call mopac_initialize(system)
     if (.not. moperr) call mozyme_load(state)
     ! call computational routine for SCF calculations