A Discrete Interaction Model for Python
Python code:
- D.V. Chulhai; M. Magee; "A Discrete Interaction Model for Python" GitHub 2020, https://github.com/dchulhai/DIMPy
Original fortran code:
- L.L. Jensen; L. Jensen; "Electrostatic Interaction Model for the Calculation of the Polarizability of Large Noble Metal Nanoclusters" J. Phys. Chem. C 2008, 112, 15697.
git clone https://github.com/dchulhai/DIMPy.git
cd DIMPy/
makeTo run DIMPy, first make sure that the DIMPy directory is part of your
PYTHONPATH environment variable. For example, add the following line
to your .bashrc
export PYTHONPATH=$PYTHONPATH:\location\to\DIMPyThen source your bashrc using
. ~/.bashrcYou should now be able to import dimpy from within Python using
>>> import dimpyTo run DIMPy from the command line, type
python3 -m dimpy dimpy_input_file.dimpywhere dimpy_input_file.dimpy is the DIMPy input file.
You may also run the same input file from within python as
>>> import dimpy
>>> calc = dimpy.run('dimpy_input_file.dimpy')cd documentation/
make html # to make html documents
make latexpdf # to make PDF documentA Discrete Interation Model for Python (DIMPy) simulates the electrodynamics interation in an atomistic nanoparticle. Copyright (C) 2020 Dhabih V. Chulhai
This program is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
This program 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 General Public License for more details.
You should have received a copy of the GNU General Public License along with this program. If not, see <https://www.gnu.org/licenses/>.
You may contact me using the email: [email protected]Or the address:Department of Chemistry,University of Indianapolis1400 E Hanna Ave,Indianapolis, IN 46227