STREAMM

The Simulation Toolkit for Renewable Energy and Advanced Materials Modeling (STREAMM) is a python package that generates structures and input files for quantum chemical and molecular dynamics codes. STREAMM does not directly conduct simulations rather it is meant to drive quantum chemical and molecular dynamics codes to allow for high-throughput computational analysis of materials. The STREAMM 0.3 package is written for python2.7 or later and incorporates some of the core modules from the pymatgen code.

STREAMM

Copyright (C) 2015, Dr. Scott W. Sides, Dr. Travis W. Kemper, Dr. Ross E. Larsen and Dr. Peter Graf.

Github Website

http://github.com/NREL/streamm-tools

Quick install

Setuptools and pip are used to build STREAMM and manage dependencies. The script ‘streamm.sh’ is used to manage these setuptools build steps. For help type:

$ streamm.sh -h

Access the streamm modules within python

import streamm

Table of contents

• Installation Instructions
  • pip install
  • Github
• Getting started
• Functionality
  • NWChem input file
  • LAMMPS input file
• Examples
  • units_example
  • lattice_example
  • structures_example
  • buildingblocks_example
  • forcefields_example
  • resource_example
  • calculations_example
  • Project_alkyls
  • P3HT_ET
• How To
  • Read .xyz
  • Change units
• Publications

Version Release Notes

v0.3.4 – December 2017

• Add P3HT electronic coupling example

• Add export_json/import_json functions to objects

• Cleanup template names

v0.3.2 – October 2017

• Add pymatgen (https://github.com/materialsproject/pymatgen) core modules

• Split up modules into directories

• Move functions dependent on mpi to util directory

• Create tests for each module

v0.3.0 – August 2017

• Update the structure of the code to allow setup.py installation

v0.2.0 – August 28 2015

• Initial release

NREL is a National Laboratory of the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, operated by the Alliance for Sustainable Energy, LLC.

License info

Licensed under the Apache License, Version 2.0

streamm license:

Copyright 2015 Alliance for Sustainable Energy, LLC

Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at::

    https://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.

pymatgen license:

The MIT License (MIT)
Copyright (c) 2011-2012 MIT & LBNL

Permission is hereby granted, free of charge, to any person obtaining a copy of
this software and associated documentation files (the "Software"), to deal in
the Software without restriction, including without limitation the rights to
use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of
the Software, and to permit persons to whom the Software is furnished to do so,
subject to the following conditions:

The above copyright notice and this permission notice shall be included in all
copies or substantial portions of the Software.

THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS
FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR
COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER
IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN
CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.

The pymatgen license can also be found at pymatgen license

Referencing STREAMM

When referencing the STREAMM toolkit in publications, this website can be cited as:

Dr. Scott W. Sides, Dr. Travis W. Kemper, Dr. Ross E. Larsen and Dr. Peter Graf. "STREAMM (Simulation Toolkit for
Renewable Energy and Advanced Materials Modeling)," National Renewable Energy Lab, 21 Sept. 2015. <http://github.com/NREL/streamm-tools>.

Also reference the Materials genome project code pymatgen:

Shyue Ping Ong, William Davidson Richards, Anubhav Jain, Geoffroy Hautier, Michael Kocher, Shreyas Cholia, Dan Gunter, Vincent Chevrier, Kristin A. Persson, Gerbrand Ceder. Python Materials Genomics (pymatgen) : A Robust, Open-Source Python Library for Materials Analysis. Computational Materials Science, 2013, 68, 314–319. doi:10.1016/j.commatsci.2012.10.028