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 1.0.0 package is written for python3.6 or later and incorporates some of the core modules from the pymatgen code.
Copyright (C) 2015, Dr. Scott W. Sides, Dr. Travis W. Kemper, Dr. Ross E. Larsen and Dr. Peter Graf.
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
Table of contents¶
- Installation Instructions
- Getting started
- How To
- API documentation
Version Release Notes¶
v1.0.0 – January 2019¶
Converting source code and notebooks from Python2 to Python3
Adding new setuptools steps for dependencies, docs and building source code
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¶
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.
Licensed under the Apache License, Version 2.0
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:: http://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.
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
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