From 2f86829922815c97456b8e6a37bda886327b8819 Mon Sep 17 00:00:00 2001 From: VsevolodX Date: Wed, 26 Aug 2026 17:51:48 -0700 Subject: [PATCH] fix: pass material at the two remaining PointsGridDataProvider call sites SOF-7990 made KPPRA and the reciprocal vector ratios derive from the material rather than assume one atom, so a call without it now raises. These two were missed: neb.ipynb builds its k-grid unconditionally when NEB_KGRID is set, and the twisted-bilayer example builds one per entry in MATERIALS. --- ..._commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb | 2 +- other/materials_designer/workflows/neb.ipynb | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb b/other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb index eae86137..66d77a21 100644 --- a/other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb +++ b/other/materials_designer/specific_examples/interface_bilayer_twisted_commensurate_lattices_molybdenum_disulfide_SIMULATION.ipynb @@ -391,7 +391,7 @@ " workflow.name = f\"{MY_WORKFLOW_NAME} {name}\"\n", " subworkflow = workflow.subworkflows[0]\n", " subworkflow.model = model\n", - " grid_context = PointsGridDataProvider(dimensions=settings[\"kgrid\"], isEdited=True).get_context_item_data()\n", + " grid_context = PointsGridDataProvider(material=materials[name], dimensions=settings[\"kgrid\"], isEdited=True).get_context_item_data()\n", "\n", " for unit_name, contexts in [(\"pw_scf\", [grid_context, cutoffs_context]),\n", " (\"pw_nscf\", [grid_context, cutoffs_context]),\n", diff --git a/other/materials_designer/workflows/neb.ipynb b/other/materials_designer/workflows/neb.ipynb index 5917955e..11fc32bd 100644 --- a/other/materials_designer/workflows/neb.ipynb +++ b/other/materials_designer/workflows/neb.ipynb @@ -383,7 +383,7 @@ "unit_to_modify = neb_subworkflow.get_unit_by_name(name=\"neb\")\n", "\n", "if NEB_KGRID is not None:\n", - " new_context_kgrid = PointsGridDataProvider(dimensions=NEB_KGRID, isEdited=True).get_context_item_data()\n", + " new_context_kgrid = PointsGridDataProvider(material=saved_materials[0], dimensions=NEB_KGRID, isEdited=True).get_context_item_data()\n", " unit_to_modify.add_context(new_context_kgrid)\n", "\n", "effective_n_images = N_IMAGES\n",