From 5378fee4cb0c59739bc85dd88e12998c97d3e2f7 Mon Sep 17 00:00:00 2001 From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de> Date: Wed, 11 May 2016 22:44:11 +0200 Subject: [PATCH] correctly output periodic dimensions --- parser/parser-vasp/parser_vasprun.py | 1 + 1 file changed, 1 insertion(+) diff --git a/parser/parser-vasp/parser_vasprun.py b/parser/parser-vasp/parser_vasprun.py index e110297..1d49632 100644 --- a/parser/parser-vasp/parser_vasprun.py +++ b/parser/parser-vasp/parser_vasprun.py @@ -201,6 +201,7 @@ class VasprunContext(object): conv = convert_unit_function("angstrom","m") cell = getVector(cellEl, lambda x: conv(float(x))) backend.addArrayValues("simulation_cell", np.asarray(cell)) + backend.addArrayValues("configuration_periodic_dimensions", np.ones(3, dtype=bool)) elif name =="rec_basis": pass else: -- GitLab