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aleks_analysis

An analysis of ALEKS data and course outcomes

automet

A package to help automate molecular dynamics calculations

compile-exam

A solution for compiling exams and their solutions using the LaTeX exam document class

dash-table

A First-Class Interactive DataTable for Dash

dataclasses-json-feedstock

A conda-smithy repository for dataclasses-json.

dotfiles

My dotfiles and such

exchange-calendars-feedstock

A conda-smithy repository for exchange-calendars.

fix-charges-in-itp-file

This is a script that will fix the charges in *GMX.itp created by acpype.py for creating forcefield parameters for MD simulations.

format-band-struct-data

A script for taking abinit outputted band structure data and making it Mathematica readable.

gromacswrapper

GromacsWrapper is a python package that wraps system calls to Gromacs tools into thin classes. This allows for fairly seamless integration of the gromacs tools (v4.6.x, v5.x, 2016.x, 2018.x, all with the same Python code) into python scripts.

iad

This is a set of mathematica files and csv files that contain data, analysis functions, and export functions for production of my thesis

integrate

lattice-reaction-model

Lattice-based Monte Carlo simulation of reaction of HTMF with cinnamate catalyzed by TADDOL

lmfit-feedstock

A conda-smithy repository for lmfit.

metadmodel

Package for simulating simple models of metadynamics and replica exchange simulations.

mqds

numkit

Numerical first aid kit (with numpy/scipy).

openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

panedr

Reads Gromacs EDR file to populate a pandas dataframe

paratemp

A package for molecular dynamics analysis and parallel tempering in GROMACS

paratemp-scc-setup

A few script to help setup and run ParaTemp on SCC

parmed

Parameter/topology editor and molecular simulator

planets

Git tutorial repository

planets-1

Tutorial

polir-lammps

polarizible water potential optimized for IR spectroscopy in LAMMPS

practical_percent_error

A short script to help calculate percents error for lab practical exams

pyqchem

A Python module for scripting with Q-Chem

python-mode

Vim python-mode. PyLint, Rope, Pydoc, breakpoints from box.

qm-calc-scripts

A set of scripts that are useful for creating, submitting, and processing QM calculations

radio-tuner.bundle

Plex channel plugin for customizable music streams