Python package to automate ABINIT calculations and analyze the results.
Scienta Omicron (NanoScience) (NanoTechnology) MATRIX Control System result file accessing tool
Accelerated Charge and Energy Transfer Objects
An Artificial Chemistry Tookit
Various Python tools for use with BlueSky at the APS
Python API for the Quantum Espresso software
Mass/UV Spectral Analysis Program
A package for running multiple executable scripts on both local and remote hosts, configured using a modern standard YAML
A molecular modeller and file parser.
Band alignment plotting tool
A chemical equation balancer.
BHMM: A toolkit for Bayesian hidden Markov model analysis of single-molecule trajectories.
Imports chemicals into blender with open babel.
Data fitting with bayesian uncertainty analysis
Interpolate using a calibration curve
CBMPy (http://cbmpy.sourceforge.net) is a platform for constraint based modelling and analysis. CBMPy implements popular analyses such as FBA, FVA, element/charge balancing, network analysis and model editing as well as advanced methods developed specifically for the ecosystem modelling.
cclib: parsers and algorithms for computational chemistry