From 2dde9c6b6e6fc5b59007ff31b9dabca09a58746c Mon Sep 17 00:00:00 2001 From: Jason Munro Date: Mon, 11 Jul 2022 21:28:39 -0700 Subject: [PATCH] Fix handling deformation tasks in materials builder (#453) * Properly set potcar dir in validation * Fix deformation task handling in materials builder * Better error message --- emmet-builders/emmet/builders/vasp/materials.py | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/emmet-builders/emmet/builders/vasp/materials.py b/emmet-builders/emmet/builders/vasp/materials.py index 70f4ea03ab..1b1c0d8ef0 100644 --- a/emmet-builders/emmet/builders/vasp/materials.py +++ b/emmet-builders/emmet/builders/vasp/materials.py @@ -307,8 +307,15 @@ def filter_and_group_tasks( zip(filtered_tasks, filtered_transmuters) ): if task.task_type == TaskType.Deformation: - if transmuter is None: - raise RuntimeError("Cannot find transmuter for deformation task") + if ( + transmuter is None + ): # Do not include deformed tasks without transmuter information + self.logger.warn( + "Cannot find transmuter for deformation task {}. Excluding task.".format( + task.task_id + ) + ) + continue else: s = undeform_structure(task.input.structure, transmuter) else: