siesta 开源项目推荐（37 个）

pierrehirel /atomsk

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

zerothi /sisl

电子结构Python包，用于后期分析和大规模紧密绑定DFT/NEGF计算

mailhexu /TB2J

a python package for computing magnetic interaction parameters

semodi /neuralxc

Implementation of a machine learned density functional

tfrederiksen /inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

pritampanda15 /Siesta

FDF files for relaxation, PDOS and Denchar calculations in SIESTA 4.0.2 version as well as 4.1v and PSML supported version

initqp /somd

Molecular dynamics package designed for the SIESTA DFT code.

pritampanda15 /wxDragon

Automated DFT Input File Generator using wxDragon

partho-maple /Perfect-Server-Side-Swift_iOS-App

A family tree API server implementation with iOS client. Server has been implemented with Perfect: Server-Side Swift And iOS client is in pure Swift.

pyiron /atomistics

Interfaces for atomistic simulation codes and workflows

initqp /somd_tutorials

Tutorials for the SOMD code.

siesta-project /flos

Interfacing SIESTA to Lua scripts using the flook code

JoseMVergara /SPIN

Simple Python Ipywidgets Interface to obtain the optoelectronic properties of Nanostructures

ShantanuDash /siesta-action

Use the latest stable release of Siesta and github action perform to small DFT calculations.

woochang-kim-94 /SIESTA2BGW

Convert SIESTA PAO wavefunctions to BerkeleyGW plane-wave coefficients and WFN HDF5

AleksBL /siesta_python

Siesta, transiesta, tbtrans.. even DFTB+, all without touching the terminal. It is mostly (only?) used by me to manage my SIESTA and DFTB calculations.

jonaslb /psiesta

Python bindings for "Siesta as a subroutine" DFT

mikebfox /readny

Simple iOS reader for New York Times.

chanhi2000 /PizzaHunter

Rey Wenderlich's iOS application tutorial for implementing RESTful Client w/ Siesta

green-fox-academy /DaliborDr

Dalibor Drozda- Ferrilata siesta