From c2332ed02b2c2dd1365794ab90991c7b89befb8c Mon Sep 17 00:00:00 2001 From: Martina Stella <martinastella@phpca3.ph.kcl.ac.uk> Date: Wed, 3 Aug 2016 17:24:40 +0100 Subject: [PATCH] more fixes --- parser/parser-castep/CastepTSParser.py | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/parser/parser-castep/CastepTSParser.py b/parser/parser-castep/CastepTSParser.py index 7822b21..d12312f 100644 --- a/parser/parser-castep/CastepTSParser.py +++ b/parser/parser-castep/CastepTSParser.py @@ -130,7 +130,7 @@ class CastepTSParserContext(object): Hr_J_converter = float(4.35974e-18) HrK_to_K_coverter= float(3.1668114e-6) - + evAtoN = float(1.6021766e-9) self.total_energy_final = Hr_J_converter * energy_final[0] @@ -164,6 +164,7 @@ class CastepTSParserContext(object): f = f.split() f = [float(k) for k in f] f_st_intf = f + f_st_intf = [x * evAtoN for x in f_st_intf] self.md_forces_final.append(f_st_intf) # self.total_forces_final.append(self.md_forces_final) @@ -179,7 +180,7 @@ class CastepTSParserContext(object): Hr_J_converter = float(4.35974e-18) HrK_to_K_coverter= float(3.1668114e-6) - + evAtoN = float(1.6021766e-9) # for i in range (len(path_product)): # self.path_pro = path_product[i] @@ -215,6 +216,7 @@ class CastepTSParserContext(object): f = f.split() f = [float(k) for k in f] f_st_intp = f + f_st_intp = [x * evAtoN for x in f_st_intp] self.md_forces_pro.append(f_st_intp) def onClose_section_run(self, backend, gIndex, section): -- GitLab