Fixed copy and paste bug

mala-project · May 30, 2024 · 92831ff · 92831ff
1 parent 8cee359
commit 92831ff
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Showing 2 changed files with 12 additions and 4 deletions.
diff --git a/mala/descriptors/atomic_density.py b/mala/descriptors/atomic_density.py
@@ -171,11 +171,17 @@ def __calculate_lammps(self, outdir, **kwargs):
         filepath = __file__.split("atomic_density")[0]
         if self.parameters._configuration["mpi"]:
             if self.parameters.use_z_splitting:
-                runfile = os.path.join(filepath, "in.ggrid.python")
+                self.parameters.lammps_compute_file = os.path.join(
+                    filepath, "in.ggrid.python"
+                )
             else:
-                runfile = os.path.join(filepath, "in.ggrid_defaultproc.python")
+                self.parameters.lammps_compute_file = os.path.join(
+                    filepath, "in.ggrid_defaultproc.python"
+                )
         else:
-            runfile = os.path.join(filepath, "in.ggrid_defaultproc.python")
+            self.parameters.lammps_compute_file = os.path.join(
+                filepath, "in.ggrid_defaultproc.python"
+            )
 
         # Do the LAMMPS calculation and clean up.
         lmp.file(self.parameters.lammps_compute_file)

diff --git a/mala/descriptors/minterpy_descriptors.py b/mala/descriptors/minterpy_descriptors.py
@@ -193,7 +193,9 @@ def _calculate(self, atoms, outdir, grid_dimensions, **kwargs):
                 # else:
                 #     runfile = os.path.join(filepath, "in.ggrid_defaultproc.python")
             else:
-                runfile = os.path.join(filepath, "in.ggrid_defaultproc.python")
+                self.parameters.lammps_compute_file = os.path.join(
+                    filepath, "in.ggrid_defaultproc.python"
+                )
 
             # Do the LAMMPS calculation and clean up.
             lmp.file(self.parameters.lammps_compute_file)