Ramanish Singh's repositories
reproducibility_study
Repo for data collection, discussion, etc for a MoSDeF reproducibility study.
PartialMolarProperties
Partial molar properties from molecular simulation using multiple linear regression
mosdef_cp2k_writer
Python interface and simulation control engine that will enable scripted control and better documentation of CP2K simulations in accord with the goals of the CSSI MoSDeF project.
SorbMetaML
Predicting hydrogen storage in nanoporous materials using meta-learning
cp2k-output-tools
Python tools to handle CP2K output files
scattering
Functions for analyzing molecular simulations according to scattering experiments
planckton
Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.
signac-docs
Documentation for the signac framework.
cp2k
Quantum chemistry and solid state physics software package
analysis_viscosity
Calcuate viscosity from HOOMD log files.
mbuild
A hierarchical, component based molecule builder
Aston
View and interpret UV-visible and mass spectrometry chromatographic data.
signac-flow
Workflow management for signac-managed data spaces.
mosdef_cassandra
MoSDeF compatible wrapper for Cassandra Monte Carlo code
my_matplotlib
Tips and tricks with matplotlib that I found useful during my PhD
gmso
Flexible storage of chemical topology for molecular simulation
foyer
A package for atom-typing as well as applying and disseminating forcefields
calculator
A simple Python package including a simple calculator class