ASE

Description:

Atomic Simulation Environment version 3.9.1. ASE is used as a scripting environment for the automatized manipulation of chemical systems and quantum chemical calculation prescriptions to compute various chemical and physical properties as well as to perform MD simulations within FlexMD.

Site:

https://wiki.fysik.dtu.dk/ase/overview.html

Reference:

If you find ASE useful in your research please cite S.R. Bahn and K. W. Jacobsen An object-oriented scripting interface to a legacy electronic structure code Comput. Sci. Eng., Vol. 4, 56-66, 2002

License:

GNU Lesser General Public License version 2.1

LICENSE included in the distribution:

ASE is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 2.1 of the License, or
(at your option) any later version.

ASE is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License
along with ASE.
If not, see http://www.gnu.org/licenses/