ParaTools. Tools to explore potential energy surfaces (fork of amgarching's pts)
root
- bin
- cosopt
- doc
- pes
- test
- tools
- ui
- unused
- AUTHORS
- COPYING
- Makefile
- README
- __init__.py
- bezier.py
- bfgs.py
- callback.py
- cfunc.py
- chain.py
- chebyshev.py
- common.py
- config.py
- constr_symar4.py
- dct.py
- defaults.py
- dimer.py
- dimer_rotate.py
- fopt.py
- func.py
- gaussian.py
- history.py
- memoize.py
- metric.py
- npz.py
- ode.py
- optwrap.py
- paramap.py
- path.py
- path_searcher.py
- qfunc.py
- quat.py
- rc.py
- ridders.py
- sched.py
- searcher.py
- simple_descent.py
- simple_qn.py
- sopt.py
- steepest_descent.py
- threepointmin.py
- trajectories.py
- units.py
- vib.py
- zmat.py
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.