theavey
I am a junior developer, building tools to make work better and easier to do consistently, by myself or others.
Boston UniversityBoston
Pinned Repositories
ALEKS_analysis
An analysis of ALEKS data and course outcomes
AutoMet
A package to help automate molecular dynamics calculations
lattice-reaction-model
Lattice-based Monte Carlo simulation of reaction of HTMF with cinnamate catalyzed by TADDOL
metadmodel
Package for simulating simple models of metadynamics and replica exchange simulations.
mqds
ParaTemp
A package for molecular dynamics analysis and parallel tempering in GROMACS
QM-calc-scripts
A set of scripts that are useful for creating, submitting, and processing QM calculations
thtools
Tools and such I use regularly for productivity
theavey's Repositories
theavey/ParaTemp
A package for molecular dynamics analysis and parallel tempering in GROMACS
theavey/AutoMet
A package to help automate molecular dynamics calculations
theavey/metadmodel
Package for simulating simple models of metadynamics and replica exchange simulations.
theavey/mqds
theavey/QM-calc-scripts
A set of scripts that are useful for creating, submitting, and processing QM calculations
theavey/thtools
Tools and such I use regularly for productivity
theavey/compile-exam
A solution for compiling exams and their solutions using the LaTeX exam document class
theavey/dash-table
A First-Class Interactive DataTable for Dash
theavey/dataclasses-json-feedstock
A conda-smithy repository for dataclasses-json.
theavey/dotfiles
My dotfiles and such
theavey/exchange-calendars-feedstock
A conda-smithy repository for exchange-calendars.
theavey/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.
theavey/integrate
theavey/lmfit-feedstock
A conda-smithy repository for lmfit.
theavey/numkit
Numerical first aid kit (with numpy/scipy).
theavey/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
theavey/panedr
Reads Gromacs EDR file to populate a pandas dataframe
theavey/paratemp-scc-setup
A few script to help setup and run ParaTemp on SCC
theavey/ParmEd
Parameter/topology editor and molecular simulator
theavey/POLIR-lammps
polarizible water potential optimized for IR spectroscopy in LAMMPS
theavey/practical_percent_error
A short script to help calculate percents error for lab practical exams
theavey/pyQChem
A Python module for scripting with Q-Chem
theavey/python-mode
Vim python-mode. PyLint, Rope, Pydoc, breakpoints from box.
theavey/Radio-Tuner.bundle
Plex channel plugin for customizable music streams
theavey/roxbury
A class to control LG Music Flow speakers
theavey/scikit-learn
scikit-learn: machine learning in Python
theavey/scikit-posthocs
Pairwise Multiple Comparisons Post-hoc Tests
theavey/sd
Calculating spectral densities.
theavey/TensorMol
Tensorflow + Molecules = TensorMol
theavey/theavey.github.io
Source for my personal webpage