Implemented Steve's suggestion

mala-project · Feb 19, 2025 · 27bb734 · 27bb734
1 parent 2b9fab7
commit 27bb734
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Showing 3 changed files with 3 additions and 3 deletions.
diff --git a/mala/descriptors/atomic_density.py b/mala/descriptors/atomic_density.py
@@ -214,7 +214,7 @@ def __calculate_lammps(self, outdir, **kwargs):
         if self.parameters.custom_lammps_compute_file != "":
             lammps_compute_file = self.parameters.custom_lammps_compute_file
         else:
-            filepath = __file__.split("atomic_density")[0]
+            filepath = os.path.dirname(__file__)
             if self.parameters._configuration["mpi"]:
                 if self.parameters.use_z_splitting:
                     lammps_compute_file = os.path.join(

diff --git a/mala/descriptors/bispectrum.py b/mala/descriptors/bispectrum.py
@@ -234,7 +234,7 @@ def __calculate_lammps(self, outdir, **kwargs):
         if self.parameters.custom_lammps_compute_file != "":
             lammps_compute_file = self.parameters.custom_lammps_compute_file
         else:
-            filepath = __file__.split("bispectrum")[0]
+            filepath = os.path.dirname(__file__)
             if self.parameters._configuration["mpi"]:
                 if self.parameters.use_z_splitting:
                     lammps_compute_file = os.path.join(

diff --git a/mala/descriptors/minterpy_descriptors.py b/mala/descriptors/minterpy_descriptors.py
@@ -191,7 +191,7 @@ def _calculate(self, atoms, outdir, grid_dimensions, **kwargs):
                     self.parameters.custom_lammps_compute_file
                 )
             else:
-                filepath = __file__.split("minterpy")[0]
+                filepath = os.path.dirname(__file__)
                 if self.parameters._configuration["mpi"]:
                     raise Exception(
                         "Minterpy descriptors cannot be calculated "