Merge branch 'refs/heads/develop' into multi-gpu

# Conflicts:
#	mala/descriptors/descriptor.py

mala/descriptors/descriptor.py

@@ -753,22 +753,23 @@ def _setup_lammps(
                     )
 
         else:
+            size = 1
             lammps_dict["ngridx"] = nx
             lammps_dict["ngridy"] = ny
             lammps_dict["ngridz"] = nz
             lammps_dict["switch"] = self.parameters.bispectrum_switchflag
-            if self.parameters._configuration["gpu"] > 0:
-                # Tell Kokkos to use one GPU.
-                lmp_cmdargs.append("-k")
-                lmp_cmdargs.append("on")
-                lmp_cmdargs.append("g")
-                lmp_cmdargs.append("1")
-
-                # Tell LAMMPS to use Kokkos versions of those commands for
-                # which a Kokkos version exists.
-                lmp_cmdargs.append("-sf")
-                lmp_cmdargs.append("kk")
-                pass
+        if self.parameters._configuration["gpu"] > 0:
+            # Tell Kokkos to use one GPU.
+            lmp_cmdargs.append("-k")
+            lmp_cmdargs.append("on")
+            lmp_cmdargs.append("g")
+            lmp_cmdargs.append(str(size))
+
+            # Tell LAMMPS to use Kokkos versions of those commands for
+            # which a Kokkos version exists.
+            lmp_cmdargs.append("-sf")
+            lmp_cmdargs.append("kk")
+            pass
 
         lmp_cmdargs = set_cmdlinevars(lmp_cmdargs, lammps_dict)