From 3713e6ea0a4f911d0a2fad8aad36be3b9b46dc4f Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Mon, 28 Oct 2024 15:40:45 +0100 Subject: [PATCH 1/2] Removed creation of files that were never used or deleted --- mala/targets/density.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/mala/targets/density.py b/mala/targets/density.py index 2ac353b73..5782611fa 100644 --- a/mala/targets/density.py +++ b/mala/targets/density.py @@ -947,7 +947,7 @@ def __setup_total_energy_module( qe_input_data=None, qe_pseudopotentials=None, ): - if create_file: + if create_file and Density.te_mutex is False: # If not otherwise specified, use values as read in. if qe_input_data is None: qe_input_data = self.qe_input_data From 19ffa6a7aac2b49d01e744e6f148c91c4d212812 Mon Sep 17 00:00:00 2001 From: Lenz Fiedler Date: Mon, 28 Oct 2024 16:17:12 +0100 Subject: [PATCH 2/2] Resetting the voxel to None is necessary in a shuffled/unshuffled lazy loading scenario --- mala/targets/target.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/mala/targets/target.py b/mala/targets/target.py index 1d31d1c8a..52664353b 100644 --- a/mala/targets/target.py +++ b/mala/targets/target.py @@ -1699,6 +1699,8 @@ def _process_geometry_info(self, mesh): if "angles" in mesh.attributes: angles = mesh.get_attribute("angles") self.voxel = ase.cell.Cell.new(cell=spacing + angles) + else: + self.voxel = None def _get_atoms(self): return self.atoms