/EEX

The Energy Expression Exchange for Molecular Dynamics.

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

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EEX: Energy Expression Exchange

A scratch repo for EEX ideas. Will be deleted.

Installation

To do a local install of the Python directory,

pip install -e .

Testing

Tests can be run using py.test -v once installed.

Language

  • Functional Form: An algebraic expression of the energy
  • Parameters: Associated static parameters for Functional Forms
  • Term: A given set of Atoms, Functional Form, and Parameter set
  • Energy Expression: Sum of all terms for a given system
  • Words are arbitrarily capsed until we add in symlinks