A.Akhtar's repositories
abipy
Open-source library for analyzing the results produced by ABINIT
atomate2
atomate2 is a library of computational materials science workflows
QR-Code-generator
High-quality QR Code generator library in Java, TypeScript/JavaScript, Python, Rust, C++, C.
YouTube_videos
The source code of the videos shared on Youtube
CASTEP-ML-data
Accompanying data for manuscript: "Machine-learned acceleration for molecular dynamics in CASTEP"
IntroductionToComputationalPhysicalChemistry
Errata and code for Introduction to Computational Physical Chemistry Book
persian-fonts-linux
Persian fonts installer for linux
python_how_to
Readings
aiida_siesta_plugin_aakhtar
Source code for the AiiDA-Siesta package (plugin and workflows). See wiki
sisl
Scientific Python toolbox for large scale tight-binding and electronic structure calculations (DFT and NEGF analysis)
pyDFTutils
A python package of utils for DFT, Tight binding, etc.
abiconfig
Configuration files to configure/compile Abinit
flos
Lua scripts for interfacing SIESTA to Lua scripts using the flook code
Hartree_Fock_jupyter_notebook
Hartree_Fock_jupyter_notebook
DiSPy
Utility for applying the distortion symmetry method.
flook
Linking fortran and lua together
postgres
Mirror of the official PostgreSQL GIT repository. Note that this is just a *mirror* - we don't work with pull requests on github. To contribute, please see https://wiki.postgresql.org/wiki/Submitting_a_Patch
banddownfolder
Downfold electron/phonon/magnon/etc Hamiltonian
sisl-GUI
This is the release page of the sisl graphical interface
wannier90
Official repository of the Wannier90 code
fortran-projects
My Personal Fortran codes
Simplex-in-Lua
Optimization algorithem, simplex, in pure Lua.
sod
Site-Occupation Disorder
siesta-vim
vim syntax highlighting scheme for siesta
ts-tbt-sisl-tutorial
Tutorials for the sisl-TBtrans-TranSiesta suite
tutorials
Tutorial material for hands-on sessions (work in progress)