CrawfordGroup

CrawfordGroup's repositories

ProgrammingProjects

C++ Programming Tutorial in Chemistry

pycc

PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.

Language:PythonBSD-3-Clause42 2 9

lml

Learning Machine Learning

Language:Jupyter Notebook14 3 12

MLQM

Machine-learning quantum mechanics

Language:PythonLGPL-3.09 1 3

ccsd_lpno

Repo for Psi4Numpy CCSD-LPNO Response property script

Language:Jupyter Notebook5 10

ugacc

PSI4 plugin for testing simple CC codes based on unitary-group formulation.

Language:C++LGPL-3.02 40

CCReorganization

Language:C++LGPL-3.01 3 1

efpGamessPsi4

Language:Jupyter NotebookMPL-2.01 40

Mixed-precision-CCSD

Modified CCSD python code with mixed-precision

Language:Python1 20

ODE

Integrators for differential equations (work in progress)

Language:Python1 20

MagPy

Language:PythonLGPL-3.0010

CCSD-hyperpolarizabilities

Language:Python010

Conformer_Generators

Bash scripts for generating conformations including through MD trajectories and OpenBabel.

Language:Jupyter Notebook000

eventre-hugo

Eventre-hugo website theme

Language:SCSS01 1

HubOfKnowledge

Language:Perl030

mqm2022

Molecular Quantum Mechanics 2022 Website

Language:HTMLBSD-3-Clause010

n_body

Testing the n_body plugin code. Work in progress.

Language:Jupyter Notebook01 20

panache

Language:FORTRAN030

Papers

Latex files for articles

Language:TeX030

python_code_to_check_C

Language:Python020

reDPD

Coming Fall 2017: DPD returns -- This Time It's Personal.

Language:CMIT020

SoAPy

Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).

Language:ArcBSD-3-Clause000

ugacc_python

Language:Python030