jaclark5/mapsci

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

MAPSCI

MAPSCI: Multipole Approach of Predicting and Scaling Cross Interactions

WARNING! This package is not ready for distribution.

What is this?

MAPSCI is an importable package that can be used to estimate cross-interaction parameters for the Mie potential using multipole moments. This is useful for the SAFT-𝛾-Mie equation of state, as well as Molecular Dynamics and Monte Carlo simulation methods.

How do I use it?

Once installed, you can:

• Import the package and use it in a python script. Note that the parameters are temperature dependent.
• This package can be used as a plug-in for our equation of state package, DESPASITO. You won't need to worry about temperature dependence in this case, it'll be taken care of internally. Check out our documentation for more information.

Installation

Install using pip with pip install mapsci

Alternatively, download the master branch from our github page as a zip file, or clone it with git via git clone https://github.com/jaclark5/mapsci in your working directory. Install MAPSCI locally from the working directory with python setup.py install --user.

Copyright

Copyright (c) 2020, Jennifer A Clark

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.3.

mapsci's Issues

Travis CI Security Breach Notice

MolSSI is reaching out to every repository created from the MolSSI Cookiecutter-CMS with a .travis.yml file present to alert them to a potential security breach in using the Travis-CI service.

Between September 3 and September 10 2021, the Secure Environment Variables Travis-CI uses were leaked for ALL projects and injected into the publicly available runtime logs. See more details here. All Travis-CI users should cycle any secure variables/files, and associated objects as soon as possible. We are reaching out to our users in the name of good stewards of the third-party products we recommended and might still be in use and provide a duty-to-warn to our end-users given the potential severity of the breach.

We at MolSSI recommend moving away from Travis-CI to another CI provider as soon as possible. The nature of this breach and the way the response was mis-handled by Travis-CI, MolSSI cannot recommend the Travis-CI platform for any reason at this time. We suggest either GitHub Actions (as is used from v1.5 of the Cookiecutter-CMS) or some other service offered on GitHub.

If you have already addressed this security concern or it does not apply to you, feel free to close this issue.

This issue was created programmatically to reach as many potential end-users as possible. We do apologize if this was sent in error.