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

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Name		Name	Last commit message	Last commit date
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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.