Make radtype have default (#8)

This is mentioned in the README. Resolves #7
grimme-lab · Jan 16, 2025 · dd6d888 · dd6d888
1 parent 707579e
commit dd6d888
Showing 1 changed file with 4 additions and 5 deletions.
diff --git a/app/main.f90 b/app/main.f90
@@ -182,11 +182,6 @@ subroutine get_arguments(config, error)
          call fatal_error(error, "No solvent specified, use --solvent <solvent name>.")
          return
       end if
-
-      if (.not. allocated(config%radtype)) then
-         call fatal_error(error, "No radii type specified, use --radii [cpcm, smd, cosmo].")
-         return
-      end if
 
       call set_defaults(config)
 
@@ -200,6 +195,10 @@ subroutine set_defaults(config)
          config%qmodel = "ceh"
       end if
 
+      if (.not. allocated(config%radtype)) then
+         config%radtype = "cpcm"
+      end if
+
    end subroutine set_defaults
 
    subroutine check_terminate(err)