From d9ca950a75ceb9ede6b06f848876a909daecbf83 Mon Sep 17 00:00:00 2001
From: Lauri Himanen <lauri.himanen@aalto.fi>
Date: Thu, 29 Jun 2017 23:10:13 +0300
Subject: [PATCH] Added a function for getting the regex that is used to match
the main file, added a dependency.
---
parser/parser-cp2k/cp2kparser/parser.py | 11 +++++++++++
setup.py | 1 +
2 files changed, 12 insertions(+)
diff --git a/parser/parser-cp2k/cp2kparser/parser.py b/parser/parser-cp2k/cp2kparser/parser.py
index c827ce6..1e5d089 100644
--- a/parser/parser-cp2k/cp2kparser/parser.py
+++ b/parser/parser-cp2k/cp2kparser/parser.py
@@ -60,6 +60,17 @@ class CP2KParser(ParserInterface):
# for the version is found, use the main parser for CP2K 2.6.2
self.setup_main_parser({"version_id": version_id, "run_type": run_type})
+ @staticmethod
+ def get_mainfile_regex():
+ regex_str = (
+ " \*\*\*\* \*\*\*\* \*\*\*\*\*\* \*\* PROGRAM STARTED AT\s.*\n"
+ " \*\*\*\*\* \*\* \*\*\* \*\*\* \*\* PROGRAM STARTED ON\s*.*\n"
+ " \*\* \*\*\*\* \*\*\*\*\*\* PROGRAM STARTED BY .*\n"
+ " \*\*\*\*\* \*\* \*\* \*\* \*\* PROGRAM PROCESS ID .*\n"
+ " \*\*\*\* \*\* \*\*\*\*\*\*\* \*\* PROGRAM STARTED IN .*\n"
+ )
+ return regex_str
+
def get_metainfo_filename(self):
return "cp2k.nomadmetainfo.json"
diff --git a/setup.py b/setup.py
index 6c2804b..928bb88 100644
--- a/setup.py
+++ b/setup.py
@@ -21,6 +21,7 @@ def main():
package_dir={'': 'parser/parser-cp2k'},
packages=find_packages(),
install_requires=[
+ 'future',
'pint',
'numpy',
'mdtraj',
--
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