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aiida-pyscf

AiiDA plugin for the Python-based Simulations of Chemistry Framework (PySCF)

alphafold

Open source code for AlphaFold.

android-basics-unit-2-tip-app

This app is part of the Android Basics series for learning Android app development. https://developer.android.com/courses/android-basics-kotlin/course

autocas

c-devkit

This repository is a set of useful scripts or tools for C++ coding. These include cmake scripts for automatically performing static analysis and formatting, for instance.

chronusq_public

The public repository of the Chronus Quantum (ChronusQ) Software Package

data-structures-and-algorithms

linux-config

Common settings that I use for linux machines.

mathvector-matrix

This is a work in progress to design a fast and general Math Vector and Math Matrix class

noci-parser

This program parses the NOCI output for Chronus Quantum and writes out a summary of the data.

parabola-test-script

This is a python script to read line searches from a text file, then fit them to a parabolic function, and output the fitting data and the Chi-Squared at the end.

perl-spectral-analysis

This is a multithreaded Perl program to analyze molecular simulation data to generate vibrational spectra.

photon-echo-analysis

This is an analysis program to compute the two dimensional photon echo spectrum from a set of frequencies computed from a molecular dynamics trajectory.

pyscf

Python module for quantum chemistry

scf-abstract-interface

This is a section of code in the Chronus Quantum software package that was written by me to allow the SCF interface to be more general.

scf-database-script

This is a python script that generate the Chronus Quantum input files for SCF. Then run each and process the text output. It prints statistics and a histogram of the number of SCF iterations.

shoppinglistapp

spack

A flexible package manager that supports multiple versions, configurations, platforms, and compilers.