Metadata-Version: 1.1
Name: raaSAFT
Version: 0.6.2
Summary: Easy coarse-grained simulations with the SAFT-gamma Mie force field
Home-page: https://bitbucket.org/asmunder/raasaft/
Author: Åsmund Ervik
Author-email: aaervik@gmail.com
License: MIT
Description: # raaSAFT #
        ![raasaft-wide.jpg](https://bitbucket.org/repo/pn6BAR/images/2465645789-raasaft-wide.jpg)
        
        ###### Illustrative image courtesy of [www.frukt.no](frukt.no)
        
        ### What is raaSAFT? ###
        
        * raaSAFT (pronounced "raw saft") is a Python framework for easy coarse-grained molecular dynamics simulations.
        * raaSAFT runs with HOOMD-blue as a backend, so you can use GPU power. Initial support for using GROMACS has been added.
        * raaSAFT uses the SAFT-gamma Mie force field, a coarse-graining method which is thermodynamically consistent, and not based on tuning to atomistic simulations
        * Raasaft is a Norwegian word meaning "pure fruit syrup". Apart from the obvious saft <-> SAFT pun, "raa" means crude/raw/**coarse**, so it is twice as punny.
        
        ### Installing raaSAFT ###
        
        **Dependencies:**
        
        * raaSAFT uses HOOMD-blue, see the [HOOMD-blue install guide](https://codeblue.umich.edu/hoomd-blue/doc/page_install_guide.html).
            * For now this is a dependency even if you want to run with GROMACS. The non-GPU version of HOOMD-blue is sufficient.
        * Note that HOOMD-blue runs on Linux or Mac OSX. Windows is not supported.
        
        **Simple installation:**
        
        * System-wide install: `sudo pip install raasaft`
        * Local installation: `pip install --user raasaft`
         
        * To upgrade: add `--upgrade` after `install`
        
        * To start using raaSAFT: make a new folder, enter it and run the command  
          `raasaft_init`  
          to add the helpful directories `tutorials/`, `replication/` and `mysaft/`.
        * Read the "Running simulations" section below.
        
        **Installation for advanced users / contributors:**
        
        * Install dependencies. This includes HOOMD-blue and the Python packages `future` and `requests`.
        * Clone this repo
            * The `maint` branch should be as stable as the version on PyPi
            * The `master` branch changes frequently and may not always be stable
        * The `raasaft_init` command will not be in your path unless you put it there.
        
        ### Running simulations with raaSAFT ###
        * Make sure you have run the `raasaft_init` command in the folder where you want to run your simulations.
            * Let's call this folder "trysaft".
        * Look at the README.txt file in "trysaft/tutorials/" for examples of how to use raaSAFT. 
        * In "trysaft/replication/" we include setups that can be used to replicate the findings of various papers.
        * In "trysaft/mysaft/" you find an example of how to add your own models for new molecules.
            * You can use these user-defined models with e.g.  
              `from mysaft.example import Example`  
              `ex = Example(count=1e3)`
            * If you want to use these models in jobscripts in different directories, add the full path to the "trysaft" folder to your `PYTHONPATH` shell variable, e.g.:  
              `export PYTHONPATH=$PYTHONPATH:"$HOME/trysaft"`
            * Contributions to raaSAFT with new models are always welcome, assuming the model has seen at least some level of validation.
        
        ### Bottled SAFT ###
        You can get models (force field parameters) for 6000+ molecules from our database called Bottled SAFT: [www.bottledsaft.org](http://www.bottledsaft.org).  
        This web application provides scripts that implement the search result in raaSAFT for you!
         
        ### License ###
        * The code is Free and Open Source software under the [MIT license](https://bitbucket.org/asmunder/raasaft/src/master/LICENSE.txt).
        
        ### Contribute ###
        * All contributions are welcome!
        
        ### Contact ###
        * Email Åsmund at aaervik@gmail.com
Keywords: molecular dynamics GPU SAFT Mie HOOMD
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 2
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.2
Classifier: Programming Language :: Python :: 3.3
Classifier: Programming Language :: Python :: 3.4
Classifier: Programming Language :: Python :: 3.5
