diff --git a/doc/conf.py b/doc/conf.py index 6624da6..1570c89 100644 --- a/doc/conf.py +++ b/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 +# Copyright (C) 2012 - 2019 Louis Vanduyfhuys # Steven Vandenbrande , # Toon Verstraelen , 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. diff --git a/quickff/log.py b/quickff/log.py index 2837714..f5b7af1 100644 --- a/quickff/log.py +++ b/quickff/log.py @@ -31,7 +31,7 @@ __all__ = ['version', 'log'] -version = '2.2.1' +version = '2.2.4' header = """ ________________/\\\\\\_________/\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\__/\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\_________________ diff --git a/quickff/perturbation.py b/quickff/perturbation.py index 3abfda9..b4662c4 100644 --- a/quickff/perturbation.py +++ b/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']] diff --git a/quickff/valence.py b/quickff/valence.py index 7fcd0ad..4715878 100644 --- a/quickff/valence.py +++ b/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 diff --git a/setup.py b/setup.py index dafe0c4..c620e36 100644 --- a/setup.py +++ b/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',