Update version number

Author: lvduyfhu

doc/conf.py

@@ -1,6 +1,6 @@
 # -*- coding: utf-8 -*-
 # QuickFF is a code to quickly derive accurate force fields from ab initio input.
-# Copyright (C) 2012 - 2015 Louis Vanduyfhuys <Louis.Vanduyfhuys@UGent.be>
+# Copyright (C) 2012 - 2019 Louis Vanduyfhuys <Louis.Vanduyfhuys@UGent.be>
 # Steven Vandenbrande <Steven.Vandenbrande@UGent.be>,
 # Toon Verstraelen <Toon.Verstraelen@UGent.be>, Center for Molecular Modeling
 # (CMM), Ghent University, Ghent, Belgium; all rights reserved unless otherwise
@@ -53,7 +53,7 @@
 
 # General information about the project.
 project = u'QuickFF'
-copyright = u'2018, Louis Vanduyfhuys, Center for Molecular Modeling, Ghent University'
+copyright = u'2019, Louis Vanduyfhuys, Center for Molecular Modeling, Ghent University'
 
 # The version info for the project you're documenting, acts as replacement for
 # |version| and |release|, also used in various other places throughout the
@@ -62,7 +62,7 @@
 # The short X.Y version.
 version = '2.2'
 # The full version, including alpha/beta/rc tags.
-release = '2.2.2'
+release = '2.2.4'
 
 # The language for content autogenerated by Sphinx. Refer to documentation
 # for a list of supported languages.

quickff/log.py

@@ -31,7 +31,7 @@
 
 __all__ = ['version', 'log']
 
-version = '2.2.1'
+version = '2.2.4'
 
 header = """
 ________________/\\\\\\_________/\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\__/\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\_________________

quickff/perturbation.py

@@ -246,6 +246,7 @@ def prepare(self, do_terms):
             for the generate method.
         '''
         trajectories = []
+        #TODO: make settings options out of the range of the ics in the trajectories as well as the number of steps
         for term in do_terms:
             assert term.kind in [0,2,11,12], 'Only Harmonic, Fues, MM3Quartic or MM3Bend terms supported for pert traj, got term.kind=%i' %term.kind
             ic = self.valence.iclist.ictab[self.valence.vlist.vtab[term.index]['ic0']]

quickff/valence.py

@@ -604,6 +604,7 @@ def init_dihedral_terms(self, thresshold=20*deg):
             log.dump('Added %i Cosine dihedral terms (of which %i are described using Chebychev terms)' %(ncos+ncheb, ncheb))
 
     def init_oop_terms(self, thresshold_zero=5e-2*angstrom):
+        #TODO: make settings option ofo thresshold_zero
         '''
             Initialize all out-of-plane terms in the system based on the oops
             attribute of the system instance. All oops are given harmonic

setup.py

@@ -64,7 +64,7 @@
 
 setup(
     name='QuickFF',
-    version='2.2.3',
+    version='2.2.4',
     description='Python library to quickly derive force fields from ab initio training data.',
     author='Louis Vanduyfhuys',
     author_email='Louis.Vanduyfhuys@UGent.be',