GitHub - alexei-matveev/pts: ParaTools. Tools to explore potential energy surfaces. (Git mirror of Darcs repo)

Branches Tags

Name		Name	Last commit message	Last commit date
Latest commit History 1,915 Commits
bin		bin
cosopt		cosopt
doc		doc
pes		pes
test		test
tools		tools
ui		ui
unused		unused
.gitignore		.gitignore
AUTHORS		AUTHORS
COPYING		COPYING
Makefile		Makefile
README		README
__init__.py		__init__.py
bezier.py		bezier.py
bfgs.py		bfgs.py
callback.py		callback.py
cfunc.py		cfunc.py
chain.py		chain.py
chebyshev.py		chebyshev.py
common.py		common.py
config.py		config.py
constr_symar4.py		constr_symar4.py
dct.py		dct.py
defaults.py		defaults.py
dimer.py		dimer.py
dimer_rotate.py		dimer_rotate.py
fopt.py		fopt.py
func.py		func.py
gaussian.py		gaussian.py
history.py		history.py
memoize.py		memoize.py
metric.py		metric.py
npz.py		npz.py
ode.py		ode.py
optwrap.py		optwrap.py
paramap.py		paramap.py
path.py		path.py
path_searcher.py		path_searcher.py
qfunc.py		qfunc.py
quat.py		quat.py
rc.py		rc.py
ridders.py		ridders.py
sched.py		sched.py
searcher.py		searcher.py
simple_descent.py		simple_descent.py
simple_qn.py		simple_qn.py
sopt.py		sopt.py
steepest_descent.py		steepest_descent.py
threepointmin.py		threepointmin.py
trajectories.py		trajectories.py
units.py		units.py
vib.py		vib.py
zmat.py		zmat.py

Repository files navigation

ParaTools, a collection of tools to explore potential energy surfaces.

* A. Nikodem, A. V. Matveev, B.-X. Zheng, N. Roesch, J. Chem. Theory
  Comp. 9 (2013) 588.

* H. Chaffey-Millar, Hugh, A. Nikodem, A. V. Matveev, S. Krueger,
  N. Roesch, J. Chem. Theory Comp. 8 (2012) 777.

See  file  ./COPYING  for  license,  see ./AUTHORS  for  the  list  of
contributors.  The directory ./doc contains more info.