From f9d4aaaba331a25f18f7f694d554144b2ef5cbe5 Mon Sep 17 00:00:00 2001
From: henrik <kowalski@fhi-berlin.mpg.de>
Date: Thu, 26 Jan 2017 18:07:46 +0100
Subject: [PATCH] replaced springer material
---
parser/parser-quasi-harmonic-properties/qhp.py | 8 +++-----
1 file changed, 3 insertions(+), 5 deletions(-)
diff --git a/parser/parser-quasi-harmonic-properties/qhp.py b/parser/parser-quasi-harmonic-properties/qhp.py
index 3f102a7..29530bb 100644
--- a/parser/parser-quasi-harmonic-properties/qhp.py
+++ b/parser/parser-quasi-harmonic-properties/qhp.py
@@ -23,9 +23,7 @@ def parse(name):
sRun = Parse.openSection("section_run")
system = Parse.openSection("section_system")
Parse.addValue("spacegroup_3D_number", spacegroup)
- springermat = Parse.openSection("section_springer_material")
- Parse.addValue("springer_formula", material)
- Parse.closeSection("section_springer_material", springermat)
+ Parse.addValue("x_qhp_formula", material)
Parse.closeSection("section_system", system)
results = Parse.openSection("section_single_configuration_calculation")
sTD = Parse.openSection("section_thermodynamical_properties")
@@ -59,8 +57,8 @@ if __name__ == '__main__':
with open("Quasi-harmonic_properties.txt") as qh:
for line in qh:
if "Quasi-harmonic" in line:
- spacegroup = line.split()[-1]
- material = line.split()[-3]
+ spacegroup = int(line.split()[-1])
+ material = str(line.split()[-3])
name = args.mainFileUri
T, V, alpha, B, Free, cV = np.loadtxt("Quasi-harmonic_properties.txt").T
cV = kBoltzmann * cV
--
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