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Standard Python utilities used by the Martinez Group

Project description

MtzUtils

A package for simple Python classes we all seem to writing in the Martinez Group. Ideally, these would be lightweight standard modules that can plug into everyone’s code.

All suggestions for features welcome.

Implemented

mtzutils.options: Based on Rob’s Options object, with YAML loading and more advanced type capabilities

mtzutils.units: Unit conversions (combined from Nanoreactor2 and mdprop)

mtzutils.elements: A PeriodicTable class based on Nanoreactor2 elements but extended masses from wigner.py

In Progress

mtzutils.io: Light reading/writing files. Currently just XYZ and some TC/BAGEL parsing, with maybe PDB files for the future.

Proposed

mtzutils.analysis: Maybe some basic energy conservation/power spectra/ temperature plotting capability?

mtzutils.engines: A merging of Jason and Xiaolei’s LAMMPS/ASE/PyTC/TCPB engines to provide a unified energy/gradient interface for NR2/dynamics codes

How do I use this?

To install, simply run pip install mtzutils

TODO: User’s Guide

Who do I talk to?

Project details


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