From 33ef2bb29c25702dd62d06dfdd60b57dbe9b0f7e Mon Sep 17 00:00:00 2001
From: temok-mx <temok.mx@gmail.com>
Date: Thu, 27 Feb 2020 13:41:14 +0100
Subject: [PATCH] nomad-lab/nomad-FAIR#267: Correction to value of
program_basis_set_type
---
castepparser/CastepParser.py | 4 ++--
1 file changed, 2 insertions(+), 2 deletions(-)
diff --git a/castepparser/CastepParser.py b/castepparser/CastepParser.py
index 1dd843f..9b415ac 100644
--- a/castepparser/CastepParser.py
+++ b/castepparser/CastepParser.py
@@ -1082,8 +1082,8 @@ class CastepParserContext(object):
def onClose_section_run(self, backend, gIndex, section):
- # self.basis_set_type = 'plane_waves'
- backend.addValue('program_basis_set_type', self.basis_set_kind)
+ self.basis_set_type = 'plane waves'
+ backend.addValue('program_basis_set_type', self.basis_set_type)
f_st_band = section['x_castep_store_atom_forces_band']
evAtoN = float(1.6021766e-9)
if f_st_band:
--
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