2AUK - Giters

Abdullah Ahmad's repositories

pyRISM

Implementation of the Reference Interaction-Site Model (RISM) equation

Language:RustMIT14 3 5

aasol

Minimal Rust library for the Direct Inversion in the Iterative Subspace (DIIS) algorithm and its variants

Language:Rust400

MOZ

Molecular Ornstein-Zernike

Language:Rust4 20

SFED

3D Solvation Free Energy Distributions

Language:PythonMIT2 10

SimpleMD

Simple Molecular Dynamics implementation in C++

Language:C++200

ANM

Anisotropic Network Model implementation in Python

Language:Python101

array_expt

Implementing custom array/vec in Rust

Language:Rust1 10

dotfiles

Language:Lua1 10

fock-rs

Restricted Hartree Fock in rust

MIT100

GeomAnalysis

C project for chemical geometry analysis

Language:C100

gillan

Language:Jupyter Notebook1 10

HF

SCF Implementation in python

Language:Python100

ndarraycpp

testing nd array stuff in C++

Language:C++1 10

Needleman_Wunsch

Language:C100

PegasosSVC

Pedagogical

Language:Python100

visualising_fun

Language:Rust1 10

zero2prod

Working through Luca Palmieri's Zero To Production

Language:Rust1 10

2AUK.github.io

Language:Ruby000

cDFT

Classical Density Functional Theory

Language:Python000

CQCPP

C++ Computational Chemistry software designed mainly as a learning tool.

Language:C++020

CSCF

SCF code written in C

Language:C000

custom_ndarray

Experimenting with custom ndarray implementation in Rust

Language:Rust000

FreeSolv

Experimental and calculated small molecule hydration free energies

Language:Python000

hexaRISM

Implementing https://doi.org/10.1080/08927022.2022.2096219

Language:Rust000

mdft-dev_general

NOASSERTION000

OrnsteinZernike

Ornstein-Zernike code in Rust

Language:Rust010

oz_tut

IPython notebook tutorial for OZ equation

Language:Jupyter Notebook010

RISM_tutorial

Jupyter Notebook for simple RISM implementation

Language:Jupyter Notebook000

rismical

The reference interaction site model integrate calculator

Language:FortranMIT000

toy_rism

Language:Rust010