Standard Python utilities used by the Martinez Group
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.
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
mtzutils.io: Light reading/writing files. Currently just XYZ and some TC/BAGEL parsing, with maybe PDB files for the future.
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?
- Stefan Seritan firstname.lastname@example.org