ramanishsingh Goto Github PK

2012-assembly-artifacts

analysis_viscosity

Calcuate viscosity from HOOMD log files.

aston

View and interpret UV-visible and mass spectrometry chromatographic data.

calculator

A simple Python package including a simple calculator class

cp2k

Quantum chemistry and solid state physics software package

cp2k-nvt

cp2k-nvt_version1

cp2k-output-tools

Python tools to handle CP2K output files

cp2kmdpy

foyer

A package for atom-typing as well as applying and disseminating forcefields

gmso

Flexible storage of chemical topology for molecular simulation

hbond_elliptical_analysis

ipl_hotstar

mbuild

A hierarchical, component based molecule builder

mcccs-mn-mosdef_reproducibilityproject

mosdef_cassandra

MoSDeF compatible wrapper for Cassandra Monte Carlo code

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.

mosdef_cp2kmcpy

my_matplotlib

Tips and tricks with matplotlib that I found useful during my PhD

partialmolarproperties

Partial molar properties from molecular simulation using multiple linear regression

planckton

Reproducible exploration of organic photovoltaic morphology self-assembly using molecular dynamics.

pylat

ramanish

realgas

Simple integration of real-gas effects into modeling and simulation environments.

reproducibility_study

Repo for data collection, discussion, etc for a MoSDeF reproducibility study.

scattering

Functions for analyzing molecular simulations according to scattering experiments

signac-docs

Documentation for the signac framework.

signac-flow

Workflow management for signac-managed data spaces.

sorbmetaml

Predicting hydrogen storage in nanoporous materials using meta-learning

voting_system_csci5801