From e29c10305a0b69d3235a069367f6a470c3cf055a Mon Sep 17 00:00:00 2001
From: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
Date: Thu, 3 Sep 2020 23:25:34 +0200
Subject: [PATCH] Bug fix in re search pattern
---
elasticparser/elastic_properties.py | 11 ++++++-----
1 file changed, 6 insertions(+), 5 deletions(-)
diff --git a/elasticparser/elastic_properties.py b/elasticparser/elastic_properties.py
index 214fb12..815c53c 100644
--- a/elasticparser/elastic_properties.py
+++ b/elasticparser/elastic_properties.py
@@ -32,7 +32,7 @@ class ElasticProperties:
Quantity('calculation_method', r'\s*Method of calculation\s*=\s*([-a-zA-Z]+)\s*'),
Quantity('code_name', r'\s*DFT code name\s*=\s*([-a-zA-Z]+)'),
Quantity('space_group_number', r'\s*Space-group number\s*=\s*([0-9]+)'),
- Quantity('equilibrium_volume', r'\s*Volume of equilibrium unit cell\s*=\s*([-0-9.]+)\s*\[a.u\^3\]'),
+ Quantity('equilibrium_volume', r'\s*Volume of equilibrium unit cell\s*=\s*([0-9.]+)\s*'),
Quantity('max_strain', r'\s*Maximum Lagrangian strain\s*=\s*([0-9.]+)'),
Quantity('n_strains', r'\s*Number of distorted structures\s*=\s*([0-9]+)')
]
@@ -243,8 +243,9 @@ class ElasticProperties:
def get_input(self):
paths = os.listdir(self.maindir)
path = None
+ order = self.info['order']
for p in paths:
- if 'ElaStic_' in p and p.endswith('.in'):
+ if 'ElaStic_' in p and p.endswith('.in') and str(order) in p:
path = p
break
@@ -296,13 +297,13 @@ class ElasticProperties:
quantities = [
Quantity(
- 'voigt', r'Symmetry of the second-order elastic constant matrix in Voigt notation.\s*[\s\S]+\n\n([C\d\s\n]+)\n',
+ 'voigt', r'Symmetry[\s\S]+\n\s*\n([C\d\s\n]+)\n',
str_operation=reshape, dtype=str),
Quantity(
- 'elastic_constant', r'Elastic constant \(stiffness\) matrix in GPa:\s*\n\n([\-\d\.\s\n]+)\n',
+ 'elastic_constant', r'Elastic constant[\s\S]+in GPa\s*:\s*\n\n([\-\d\.\s\n]+)\n',
str_operation=reshape, dtype=float),
Quantity(
- 'compliance', r'Elastic compliance matrix in 1/GPa:\s*\n\n([\-\d\.\s\n]+)\n',
+ 'compliance', r'Elastic compliance[\s\S]+in 1/GPa\s*:\s*\n\n([\-\d\.\s\n]+)\n',
str_operation=reshape, dtype=float)]
modulus_names = [
--
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