JoshDavid/KokoStats

Toolkit for Data Science & Statistics

Language: APL - Size: 106 KB - Last synced: about 13 hours ago - Pushed: about 15 hours ago - Stars: 4 - Forks: 1

DoryeLEsteras/QuantumTools

The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

Language: Python - Size: 2.23 MB - Last synced: about 20 hours ago - Pushed: about 21 hours ago - Stars: 1 - Forks: 0

deepmodeling/DeePTB

DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.

Language: Python - Size: 99.8 MB - Last synced: 7 days ago - Pushed: 8 days ago - Stars: 31 - Forks: 12

Eipgen/Neural-Network-Models-for-Chemistry

A collection of Nerual Network Models for chemistry

Size: 297 KB - Last synced: about 3 hours ago - Pushed: 1 day ago - Stars: 43 - Forks: 7

usnistgov/jarvis

JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ

Language: Python - Size: 234 MB - Last synced: about 11 hours ago - Pushed: about 14 hours ago - Stars: 279 - Forks: 118

wavefunction91/GauXC

GauXC is a modern, modular C++ library for the evaluation of quantities related to the exchange-correlation (XC) energy (e.g. potential, etc) in the Gaussian basis set discretization of Kohn-Sham density function theory (KS-DFT) on heterogenous architectures.

Language: C++ - Size: 8.73 MB - Last synced: about 8 hours ago - Pushed: about 11 hours ago - Stars: 25 - Forks: 16

yachzh/beyondLDA2

A Python module for conducting DFT and G0W0 computations on spin-crossover molecules and solids using GPAW and ASE

Language: Python - Size: 3.91 KB - Last synced: 1 day ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

jurihock/spectrality

[WIP] Interactive GUI tool for analysing audio spectra based on Constant-Q Sliding DFT

Language: C# - Size: 3.08 MB - Last synced: 1 day ago - Pushed: 2 days ago - Stars: 4 - Forks: 0

0xnu/ai_hackathon_in_transport2024

AI Hackathon in Transport 2024

Language: Jupyter Notebook - Size: 5.16 MB - Last synced: 2 days ago - Pushed: 3 days ago - Stars: 0 - Forks: 1

Ionizing/rsgrad

A VASP calculation monitor. Written in Rust

Language: Roff - Size: 7.89 MB - Last synced: 4 days ago - Pushed: 4 days ago - Stars: 14 - Forks: 1

manassharma07/dftfe-GUI

A web app to help you create input files for DFT-FE https://github.com/dftfeDevelopers/dftfe, a KS-DFT code.

Language: Python - Size: 58.6 KB - Last synced: 3 days ago - Pushed: 4 days ago - Stars: 1 - Forks: 0

molgw/molgw

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

Language: Fortran - Size: 10.8 MB - Last synced: 5 days ago - Pushed: 5 days ago - Stars: 34 - Forks: 23

phatdatnguyen/psi4-webui

A web UI app for Psi4 calculations

Language: Python - Size: 598 KB - Last synced: 4 days ago - Pushed: 5 days ago - Stars: 0 - Forks: 0

aiidateam/aiida-common-workflows

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

Language: Python - Size: 1.96 MB - Last synced: 5 days ago - Pushed: 3 months ago - Stars: 48 - Forks: 31

SMTG-Bham/ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions

Language: Python - Size: 119 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 65 - Forks: 14

nam20485/OdbDesign

A free open source cross-platform C++ library for parsing ODB++ Design archives, accessing their data, and building net list product models. Exposed via a REST API packaged inside of a Docker image.

Language: C++ - Size: 2.58 MB - Last synced: 4 days ago - Pushed: 6 days ago - Stars: 20 - Forks: 9

davidkastner/pyEF

Package for the calculating electric fields and ESP in molecular systems.

Language: Python - Size: 21.4 MB - Last synced: 5 days ago - Pushed: 6 days ago - Stars: 1 - Forks: 1

marcopala/Green-Tea-

Green's functions quantum transport solver based on ab-initio physical models

Language: Fortran - Size: 2.88 MB - Last synced: 7 days ago - Pushed: 7 days ago - Stars: 7 - Forks: 1

santoshkumarradha/pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

Language: Python - Size: 10.7 MB - Last synced: 5 days ago - Pushed: 8 months ago - Stars: 44 - Forks: 8

NakerTheFirst/Fourier-transforms

1D and 2D Fourier Transform implementations in Python

Language: Python - Size: 399 KB - Last synced: 6 days ago - Pushed: 7 days ago - Stars: 0 - Forks: 0

RagnarB83/ash

ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.

Language: Python - Size: 220 MB - Last synced: 14 days ago - Pushed: 20 days ago - Stars: 48 - Forks: 12

kfrlib/kfr

Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)

Language: C++ - Size: 12 MB - Last synced: 6 days ago - Pushed: 14 days ago - Stars: 1,604 - Forks: 247

casus/mala

Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.

Language: Python - Size: 55 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 0 - Forks: 3

mala-project/mala

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Language: Python - Size: 55.6 MB - Last synced: 9 days ago - Pushed: 9 days ago - Stars: 77 - Forks: 24

zh217/torch-dct

DCT (discrete cosine transform) functions for pytorch

Language: Python - Size: 24.4 KB - Last synced: 9 days ago - Pushed: over 1 year ago - Stars: 522 - Forks: 69

SMTG-Bham/easyunfold

Band structure unfolding made easy!

Language: Python - Size: 230 MB - Last synced: about 2 hours ago - Pushed: about 1 month ago - Stars: 34 - Forks: 9

pyiron/pyiron_atomistics

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Language: Python - Size: 53.8 MB - Last synced: about 20 hours ago - Pushed: about 22 hours ago - Stars: 36 - Forks: 15

csufeardir/DFT

Discrete Fourier Transform using OpenCV

Language: C++ - Size: 1.74 MB - Last synced: 9 days ago - Pushed: about 5 years ago - Stars: 0 - Forks: 0

manassharma07/RIPER-Tools-for-TURBOMOLE

A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results

Language: Python - Size: 2.79 MB - Last synced: 10 days ago - Pushed: 10 days ago - Stars: 1 - Forks: 1

alejandrojuria/xatu

Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum

Language: C++ - Size: 19.2 MB - Last synced: about 2 hours ago - Pushed: 5 days ago - Stars: 9 - Forks: 5

tamzeed-ahmed-alvy/Personal-Projects

A repository to my significant projects done during my undergraduate time period.

Size: 818 KB - Last synced: 10 days ago - Pushed: 12 days ago - Stars: 1 - Forks: 0

LLNL/inq

This is a mirror. Please check our main website on gitlab.

Language: C++ - Size: 28.1 MB - Last synced: 12 days ago - Pushed: 12 days ago - Stars: 22 - Forks: 3

Dare-marvel/FOSIPULATOR

Helps calculating convolutions, correlations and DFT faster

Language: HTML - Size: 15.6 KB - Last synced: 11 days ago - Pushed: 12 days ago - Stars: 4 - Forks: 0

bloodclaw2000/Mala-Simulations

Repository for codes using MachineLearning-DFT using MALA for Master in Nanoscience Materials Simulation Subject

Language: Jupyter Notebook - Size: 417 MB - Last synced: 12 days ago - Pushed: 13 days ago - Stars: 0 - Forks: 0

AymanSD/InclinometerDataProcessing

This code is utilitsed in inclinometer data processing for bridge monitoring project as part of a coursework

Language: MATLAB - Size: 9.77 KB - Last synced: 13 days ago - Pushed: over 4 years ago - Stars: 0 - Forks: 0

daniele-roncaglioni/predicting-sum-of-periodic-components

The goal of this small project was to see how easy or difficult it is to predict a signal made up of a significant amount of periodic components.

Language: Python - Size: 11 MB - Last synced: 13 days ago - Pushed: 13 days ago - Stars: 0 - Forks: 0

andrewjarkwahwong/dft-electrocatalysis-Janik

Tools supporting recent DFT electrocatalytic work in the Dr. Mike Janik group

Language: Jupyter Notebook - Size: 85.9 MB - Last synced: 14 days ago - Pushed: 14 days ago - Stars: 2 - Forks: 0

mzjb/DeepH-pack

Deep neural networks for density functional theory Hamiltonian.

Language: Python - Size: 674 KB - Last synced: 14 days ago - Pushed: 14 days ago - Stars: 182 - Forks: 40

pyiron/pyiron_gpl

pyiron_gpl - additional modules for the pyiron IDE licensed under GPLv3

Language: Python - Size: 1.02 MB - Last synced: 14 days ago - Pushed: 14 days ago - Stars: 1 - Forks: 0

zerothi/sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Language: Python - Size: 386 MB - Last synced: 19 days ago - Pushed: 19 days ago - Stars: 169 - Forks: 55

QChASM/AaronTools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

Language: Python - Size: 7.64 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 34 - Forks: 7

radi0sus/xyzoverlay

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

Language: Python - Size: 8.18 MB - Last synced: 17 days ago - Pushed: 17 days ago - Stars: 6 - Forks: 0

materialsproject/atomate2

atomate2 is a library of computational materials science workflows

Language: Python - Size: 313 MB - Last synced: 19 days ago - Pushed: 19 days ago - Stars: 124 - Forks: 68

fabianjaeger1/KME_PolarMetals

Language: Jupyter Notebook - Size: 25.2 MB - Last synced: 19 days ago - Pushed: 19 days ago - Stars: 1 - Forks: 0

JuDFTteam/aiida-jutools

Tools for simplifying daily work with the AiiDA workflow engine

Language: Python - Size: 36.3 MB - Last synced: 18 days ago - Pushed: 19 days ago - Stars: 6 - Forks: 6

ireaml/compchem_toolkit

Collection of python functions to work with aiida, pymatgen and VASP. Designed to speed up input setup and output analysis.

Language: Python - Size: 313 KB - Last synced: 19 days ago - Pushed: 20 days ago - Stars: 2 - Forks: 1

srepollock/python_threading_example

DFT Threaded in Python

Language: Python - Size: 4.88 KB - Last synced: 20 days ago - Pushed: over 3 years ago - Stars: 1 - Forks: 2

tfrederiksen/inelastica

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

Language: Python - Size: 23.5 MB - Last synced: 19 days ago - Pushed: 2 months ago - Stars: 32 - Forks: 16

mailhexu/TB2J

a python package for computing magnetic interaction parameters

Language: Python - Size: 2.82 MB - Last synced: 15 days ago - Pushed: 15 days ago - Stars: 61 - Forks: 28

basemhesham/Design-and-ASIC-Implementation-of-UART

This repository presents ASIC design flow for UART utilizing RTL to GDS implementation This has been simulated on VCS and has been implemented by using Verilog description language which has been synthesized using Design Compiler and Back End design using Synopsys IC Compiler II

Language: Verilog - Size: 1020 KB - Last synced: 21 days ago - Pushed: 22 days ago - Stars: 3 - Forks: 0

efposadac/openLOWDIN

Electronic Structure Package with the NEO/APMO implementation

Language: Fortran - Size: 11.4 MB - Last synced: 17 days ago - Pushed: 2 months ago - Stars: 6 - Forks: 1

pranabdas/openmx

Notes and tutorials on density functional theory calculation using OpenMX.

Language: Jupyter Notebook - Size: 6.1 MB - Last synced: 23 days ago - Pushed: 23 days ago - Stars: 5 - Forks: 2

ricardoribeiro-2020/berry

Calculates Berry connections and other properties from DFT packages

Language: Python - Size: 5.16 MB - Last synced: 1 day ago - Pushed: 1 day ago - Stars: 12 - Forks: 6

pranabdas/espresso

Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Language: Jupyter Notebook - Size: 51.2 MB - Last synced: 25 days ago - Pushed: 25 days ago - Stars: 84 - Forks: 36

Az-21/dft

🦋 n-point iDFT calculator app (DFT, IDFT, FFT)

Language: Dart - Size: 455 KB - Last synced: 25 days ago - Pushed: 25 days ago - Stars: 5 - Forks: 0

fbdp1202/DSP_Overlap-Save_Overlap_Add

Implementation of DFT, overlap_add and overlap_save

Language: C - Size: 21.2 MB - Last synced: 26 days ago - Pushed: over 3 years ago - Stars: 5 - Forks: 2

mhasan08/quantum-computing

Simulation of quantum algorithms

Language: Python - Size: 97.7 KB - Last synced: 26 days ago - Pushed: almost 6 years ago - Stars: 2 - Forks: 0

tjz21/DFT_PIB_Code

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Language: Jupyter Notebook - Size: 36.2 MB - Last synced: 26 days ago - Pushed: 26 days ago - Stars: 39 - Forks: 8

dftlibs/numgrid

Numerical integration grid for molecules.

Language: Rust - Size: 2.81 MB - Last synced: 18 days ago - Pushed: over 1 year ago - Stars: 46 - Forks: 14

romerogroup/pyprocar

A Python library for electronic structure pre/post-processing

Language: Python - Size: 180 MB - Last synced: 28 days ago - Pushed: 28 days ago - Stars: 165 - Forks: 71

AUCOHL/Fault

A complete open-source design-for-testing (DFT) Solution

Language: Swift - Size: 4.21 MB - Last synced: 27 days ago - Pushed: about 2 months ago - Stars: 115 - Forks: 24

JuDFTteam/FLEUR

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

Language: Fortran - Size: 72.1 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 9 - Forks: 3

marykcoe/cDFT_Package

A python package for classical Density Functional Theory (cDFT). This package allows you to find the equilibrium density profile of an inhomogeneous one-component hard-sphere or truncated Lennard-Jones fluid in contact with a smooth planar surface, smooth solute or confined within a slit with smooth walls. These surfaces and solutes can be hard or feature attractions with the fluid. This package uses Fundamental Measure Theory and supports the Rosenfeld, White-Bear and White-Bear Mark II functionals.

Language: Jupyter Notebook - Size: 664 KB - Last synced: 30 days ago - Pushed: over 2 years ago - Stars: 19 - Forks: 6

gsauthof/cutbynoise

cut sample enclosed noise regions out of sound files

Language: Python - Size: 21.5 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 0 - Forks: 0

AIRI-Institute/nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset

Language: Python - Size: 1.44 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 132 - Forks: 12

manuelpagliuca/pixel-processing-lib

A simple library made in Java for the course of Multimedia Systems University of Eastern Piedmont, Vercelli, A.Y. 2019/2020

Language: Java - Size: 3.8 MB - Last synced: about 1 month ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

sbrbot/DFT

Discrete Fourier Transform

Language: PHP - Size: 4.88 KB - Last synced: about 1 month ago - Pushed: over 6 years ago - Stars: 4 - Forks: 2

santoshkumarradha/spin-model-perovskite

Calculations and results for paper TBD.

Language: Jupyter Notebook - Size: 210 MB - Last synced: about 1 month ago - Pushed: 9 months ago - Stars: 1 - Forks: 0

mqcomplab/SIE_descriptors

quantifying specific ion effects through charge transfer models

Language: Python - Size: 7.79 MB - Last synced: about 1 month ago - Pushed: about 1 year ago - Stars: 3 - Forks: 1

Quantum-Accelerators/quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Language: Python - Size: 62.8 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 136 - Forks: 35

SMTG-Bham/doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Language: Python - Size: 1.76 GB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 84 - Forks: 21

pyiron/pyiron_contrib

User developments to extend and modify core pyiron functionality

Language: Python - Size: 76.3 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 8 - Forks: 10

mullinscr/naptan

Get and map NaPTAN data quickly and easily.

Language: Python - Size: 3.01 MB - Last synced: 22 days ago - Pushed: over 1 year ago - Stars: 4 - Forks: 0

zadorlab/pynta

Pynta - an automated workflow for reaction path exploration on metallic surfaces

Language: Python - Size: 9.66 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 31 - Forks: 8

pyiron/pyiron

pyiron - an integrated development environment (IDE) for computational materials science.

Language: Jupyter Notebook - Size: 45 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 326 - Forks: 45

deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

Language: C++ - Size: 126 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 139 - Forks: 114

asaboor-gh/pivotpy

Python Processing Tool for Vasp Ipnut/Output

Language: Jupyter Notebook - Size: 340 MB - Last synced: 22 days ago - Pushed: 11 months ago - Stars: 11 - Forks: 5

patonlab/DBSTEP

DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format

Language: Python - Size: 331 MB - Last synced: 14 days ago - Pushed: 10 months ago - Stars: 44 - Forks: 9

jurihock/qdft

Constant-Q Sliding DFT in C++, Rust and Python

Language: Python - Size: 2.48 MB - Last synced: 22 days ago - Pushed: 6 months ago - Stars: 27 - Forks: 2

aimukhin/minfft

A small and fast Discrete Fourier Transform library

Language: C - Size: 733 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 37 - Forks: 10

laszlokorte/svelte-rust-fft

Discrete Fourier Transform in Svelte+ThreeJS+Rust+WASM

Language: Rust - Size: 520 KB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 2 - Forks: 0

ChemParse/ChemParse

ORCA .out, GPAW .txt parser

Language: Python - Size: 6.03 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 2 - Forks: 0

ShantanuDash/siesta-action

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

Size: 330 KB - Last synced: 5 days ago - Pushed: almost 3 years ago - Stars: 5 - Forks: 2

peterhinch/micropython-fourier

Fast Fourier transform in MicroPython's inline ARM assembler.

Language: Python - Size: 135 KB - Last synced: 21 days ago - Pushed: 5 months ago - Stars: 73 - Forks: 9

djordjepmihajlovic/SuperConductive

Analysis of superconductive materials

Language: Jupyter Notebook - Size: 1.59 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

sustainable-processes/protodeboronation-prediction

Algorithmic prediction of protodeboronation rate with pH (published!)

Language: Jupyter Notebook - Size: 28.4 MB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 6 - Forks: 0

itskdhere/dft-fft-demo

Computing & Benchmarking DFT & FFT in C

Language: C - Size: 2.93 KB - Last synced: about 2 months ago - Pushed: about 2 months ago - Stars: 0 - Forks: 0

jurihock/sdft

Single file forward and inverse Sliding DFT in C, C++ and Python

Language: C - Size: 3.39 MB - Last synced: 5 days ago - Pushed: 6 months ago - Stars: 17 - Forks: 3

ezpzbz/aiida-orca

AiiDA Plugin for ORCA

Language: Python - Size: 2.07 MB - Last synced: 7 days ago - Pushed: almost 1 year ago - Stars: 7 - Forks: 3

eliashomsi/Fast-Fourier-Transformation

This is assignment 2 of Ecse 316 for 2/29/2020 Winter of 2020

Language: Python - Size: 28.7 MB - Last synced: 2 months ago - Pushed: about 4 years ago - Stars: 0 - Forks: 0

LLNL/qball

Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.

Language: C++ - Size: 95.7 MB - Last synced: about 1 month ago - Pushed: 3 months ago - Stars: 45 - Forks: 22

AleksBL/siesta_python

Siesta, transiesta, tbtrans...... without touching the terminal

Language: Python - Size: 354 KB - Last synced: 2 months ago - Pushed: about 1 year ago - Stars: 1 - Forks: 0

radi0sus/plot-mb

Plots Mößbauer spectra from parameter files or ORCA output files

Language: Python - Size: 9.58 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 1 - Forks: 0

kenanmorani/Speech_Signal_Processing_idu

University Course Assignments - Speech Signal Prcessing

Language: Jupyter Notebook - Size: 3.14 MB - Last synced: 19 days ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0

SINGROUP/DFT_gridIO

Contains Python modules for efficient reading and writing of file formats containing values on a grid of points used by DFT codes.

Language: Python - Size: 23.4 KB - Last synced: 2 months ago - Pushed: over 3 years ago - Stars: 0 - Forks: 1

SINGROUP/DFT_grid

Contains tools for post processing and visualizing grid based data from DFT calculations (charge density, electric potential) using Python.

Language: Python - Size: 35.2 KB - Last synced: 2 months ago - Pushed: about 7 years ago - Stars: 0 - Forks: 1

Asif-Iqbal-Bhatti/Madelung-potential

calculate madelung potential from VASP CONTCAR file

Language: Python - Size: 39.1 KB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 7 - Forks: 3

jonathanschilling/fftw_tutorial

A tutorial for the Fastest Fourier Transform in the West

Language: Jupyter Notebook - Size: 1.3 MB - Last synced: 2 months ago - Pushed: about 2 years ago - Stars: 10 - Forks: 2

nbwilding/DFT

A classical Density Functional Theory code to calculate the properties of hard spheres or Lennard-Jones particles in planar geometry i.e. near an infinite hard or soft wall.

Language: C - Size: 396 KB - Last synced: 30 days ago - Pushed: over 5 years ago - Stars: 14 - Forks: 7

abinit/pseudo_dojo

Python framework for generating and validating pseudo potentials

Language: HTML - Size: 1.14 GB - Last synced: about 2 months ago - Pushed: 6 months ago - Stars: 40 - Forks: 33