Fixed parallel case and ASE

mala-project · Oct 25, 2024 · db86eb9 · db86eb9
1 parent 0f3ea55
commit db86eb9
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Showing 3 changed files with 12 additions and 20 deletions.
diff --git a/external_modules/total_energy_module/total_energy.f90 b/external_modules/total_energy_module/total_energy.f90
@@ -40,8 +40,6 @@ SUBROUTINE initialize(file_name, y_planes_in, calculate_eigts_in)
     ENDIF
   ENDIF
 
-  print *, file_name
-
   !! checks if first string is contained in the second
   !
   CALL mp_startup ( start_images=.true., images_only=.true.)

diff --git a/mala/interfaces/ase_calculator.py b/mala/interfaces/ase_calculator.py
@@ -154,30 +154,23 @@ def calculate(
         # Get the LDOS from the NN.
         ldos = self.predictor.predict_for_atoms(atoms)
 
-        # forces = np.zeros([len(atoms), 3], dtype=np.float64)
-
-        # If an MPI environment is detected, ASE will use it for writing.
-        # Therefore we have to do this before forking.
-        self.data_handler.target_calculator.write_tem_input_file(
-            atoms,
-            self.data_handler.target_calculator.qe_input_data,
-            self.data_handler.target_calculator.qe_pseudopotentials,
-            self.data_handler.target_calculator.grid_dimensions,
-            self.data_handler.target_calculator.kpoints,
-            get_comm(),
-            get_rank(),
-        )
-
+        # Use the LDOS determined DOS and density to get energy and forces.
         ldos_calculator: LDOS = self.data_handler.target_calculator
-
         ldos_calculator.read_from_array(ldos)
+        self.results["energy"] = ldos_calculator.total_energy
         energy, self.last_energy_contributions = (
             ldos_calculator.get_total_energy(return_energy_contributions=True)
         )
+        self.last_energy_contributions = (
+            ldos_calculator._density_calculator.total_energy_contributions.copy()
+        )
+        self.last_energy_contributions["e_band"] = ldos_calculator.band_energy
+        self.last_energy_contributions["e_entropy_contribution"] = (
+            ldos_calculator.entropy_contribution
+        )
         barrier()
 
-        # Use the LDOS determined DOS and density to get energy and forces.
-        self.results["energy"] = energy
+        # forces = np.zeros([len(atoms), 3], dtype=np.float64)
         # if "forces" in properties:
         #     self.results["forces"] = forces
 

diff --git a/mala/targets/density.py b/mala/targets/density.py
@@ -1002,7 +1002,8 @@ def __setup_total_energy_module(
             barrier()
 
             # Right after setup we can delete the file.
-            os.remove(tem_input_name)
+            if get_rank() == 0:
+                os.remove(tem_input_name)
 
             printout(
                 "Total energy module: Time used by total energy initialization: {:.8f}s".format(