Commit 2aebb6ed authored by Berk Onat's avatar Berk Onat

Fixed NoneType issue at trajectory_reader for MDtraj support

parent 187971cb
Pipeline #15589 failed with stage
# use glob syntax.
syntax: glob
*.ser
*.class
*~
*.bak
#*.off
*.old
*.pyc
*.bk
*.swp
.DS_Store
# logging files
detailed.log
# eclipse conf file
.settings
.classpath
.project
.manager
.scala_dependencies
# idea
.idea
*.iml
# building
target
build
null
tmp*
temp*
dist
test-output
build.log
# other scm
.svn
.CVS
.hg*
# switch to regexp syntax.
# syntax: regexp
# ^\.pc/
#SHITTY output not in target directory
build.log
#emacs TAGS
TAGS
lib/
env/
stages:
- test
testing:
stage: test
script:
- cd .. && rm -rf nomad-lab-base
- git clone --recursive git@gitlab.mpcdf.mpg.de:nomad-lab/nomad-lab-base.git
- cd nomad-lab-base
- git submodule foreach git checkout master
- git submodule foreach git pull
- sbt amber/full:test
- export PYTHONEXE=/labEnv/bin/python
- sbt amber/full:test
only:
- master
tags:
- test
- spec2
# AMBER Parser
## Version 0.0.1a
## Version 0.0.2
Fixed bugs on test issues
This is the parser for SANDER and PMEMD Molecular Dynamics codes in [AMBER](http://ambermd.org).
The official version lives at:
......
......@@ -197,6 +197,7 @@ class TrajectoryReader(object):
"""Returns an iterator that goes through the given trajectory file one
configuration at a time.
"""
if self.trajhandler is not None:
iterator_object = iter(self.trajhandler)
try:
while True:
......@@ -206,6 +207,8 @@ class TrajectoryReader(object):
pass
finally:
del iterator_object
else:
return None
def get_topology(self):
"""Returns an iterator that goes through the given trajectory file one
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment