From 7599336e558c34a33bfe54f9035d55c79aecb352 Mon Sep 17 00:00:00 2001 From: Nils Wentzell Date: Fri, 23 Feb 2018 10:30:16 +0100 Subject: [PATCH] Fixed a bug in reading scale from POSCAR in PLOVasp --- python/converters/plovasp/vaspio.py | 2 +- test/plovasp/vaspio/POSCAR.example.out | 6 +++--- 2 files changed, 4 insertions(+), 4 deletions(-) diff --git a/python/converters/plovasp/vaspio.py b/python/converters/plovasp/vaspio.py index ad268de8..f460b61a 100644 --- a/python/converters/plovasp/vaspio.py +++ b/python/converters/plovasp/vaspio.py @@ -363,7 +363,7 @@ class Poscar: # Read scale sline = readline_remove_comments() - ascale = float(sline[0]) + ascale = float(sline) # Read lattice vectors self.a_brav = np.zeros((3, 3)) for ia in xrange(3): diff --git a/test/plovasp/vaspio/POSCAR.example.out b/test/plovasp/vaspio/POSCAR.example.out index b0d1a9d7..4acafc5e 100644 --- a/test/plovasp/vaspio/POSCAR.example.out +++ b/test/plovasp/vaspio/POSCAR.example.out @@ -3,8 +3,8 @@ ntypes = 1 nions = [1] el_names = ['V'] a_brav: -[[-1. 1. 1.] - [ 1. -1. 1.] - [ 1. 1. -1.]] +[[-1.4939 1.4939 1.4939] + [ 1.4939 -1.4939 1.4939] + [ 1.4939 1.4939 -1.4939]] q_types: [array([[ 0., 0., 0.]])]