materialsproject/atomate2

atomate2 is a library of computational materials science workflows

Language: Python - Size: 523 MB - Last synced at: 2 days ago - Pushed at: 3 days ago - Stars: 239 - Forks: 120

Trebonius91/utils4VASP

Utility scripts and programs for VASP calculations

Language: Fortran - Size: 1.34 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 13 - Forks: 4

SMTG-Bham/easyunfold

Band structure unfolding made easy!

Language: Python - Size: 233 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 55 - Forks: 11

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: 745 MB - Last synced at: 3 days ago - Pushed at: 9 days ago - Stars: 207 - Forks: 36

spadox4-4/Blockchain-Adoption-MICA

Blockchain adoption thesis—data, code, figs/tables, docs

Size: 3.51 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 0 - Forks: 0

romerogroup/pyprocar

A Python library for electronic structure pre/post-processing

Language: Python - Size: 274 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 189 - Forks: 81

fermisurfaces/IFermi

Fermi surface generation, analysis and visualisation.

Language: Python - Size: 136 MB - Last synced at: 3 days ago - Pushed at: 4 days ago - Stars: 95 - Forks: 36

pyiron/pyiron

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

Language: Jupyter Notebook - Size: 45.1 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 417 - Forks: 54

pyiron/pyiron_atomistics

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

Language: Python - Size: 55.7 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 46 - Forks: 18

SMTG-Bham/ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions

Language: Python - Size: 103 MB - Last synced at: about 12 hours ago - Pushed at: 14 days ago - Stars: 104 - Forks: 21

zerothi/sisl

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

Language: Python - Size: 552 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 212 - Forks: 62

aiida-vasp/aiida-vasp

A plugin to AiiDA for running simulations with VASP

Language: Python - Size: 23 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 55 - Forks: 50

misaraty/blog

Personal blog

Language: Python - Size: 625 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 5 - Forks: 6

usnistgov/jarvis

This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/jarvis-tools

Language: Python - Size: 231 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 348 - Forks: 130

jcwang587/xdatbus 📦

Python package for enhancing VASP AIMD simulations and analysis

Language: Python - Size: 42 MB - Last synced at: about 6 hours ago - Pushed at: 2 months ago - Stars: 13 - Forks: 2

kumagai-group/pydefect

Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

Language: Python - Size: 24.6 MB - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 62 - Forks: 23

chenggroup/ai2-kit

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Language: Python - Size: 8.29 MB - Last synced at: 2 days ago - Pushed at: 27 days ago - Stars: 73 - Forks: 16

asaboor-gh/ipyvasp

See latest documentation below:

Language: Python - Size: 256 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 2 - Forks: 0

trisacrypto/directory

TRISA implementation of the Global VASP Directory Service

Language: Go - Size: 22 MB - Last synced at: 24 days ago - Pushed at: 24 days ago - Stars: 8 - Forks: 5

PhasesResearchLab/dfttk

DFTTK is a Python package for automating VASP workflows and storing results in MongoDB.

Language: Python - Size: 1.07 GB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 9 - Forks: 5

Infant83/VASPBERRY

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

Language: Fortran - Size: 56.3 MB - Last synced at: 2 days ago - Pushed at: about 1 month ago - Stars: 71 - Forks: 28

orest-d/p4vasp

p4vasp, the VASP Visualization Tool

Language: C++ - Size: 5.24 MB - Last synced at: 17 days ago - Pushed at: over 3 years ago - Stars: 145 - Forks: 69

naveen-dandu/sqs_substitution_tool

Python tool for random atomic substitution and SQS generation in MOF-like frameworks

Language: Python - Size: 45.9 KB - Last synced at: 2 days ago - Pushed at: 2 months ago - Stars: 1 - Forks: 0

singularitti/VASPseudopotentials.jl

Vienna Ab initio Simulation Package (VASP) pseudopotentials format

Language: Julia - Size: 388 KB - Last synced at: 8 days ago - Pushed at: 13 days ago - Stars: 0 - Forks: 0

liborsold/spinWannier

Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.

Language: Python - Size: 201 MB - Last synced at: 3 days ago - Pushed at: 5 months ago - Stars: 6 - Forks: 0

misaraty/scripts

Private scripts

Language: Mathematica - Size: 36.1 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0

abelcarreras/DynaPhoPy

Phonon anharmonicity analysis from molecular dynamics

Language: Python - Size: 4.21 MB - Last synced at: 9 days ago - Pushed at: 10 months ago - Stars: 130 - Forks: 53

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: 326 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 8 - Forks: 2

EvanPayne22/VASP-DOS-and-Nearest-Neighbors

Contains codes to plot Density of States plots using VASP DOSCAR files. The repository also contains a code to determine nearest neighbors using a VASP POSCAR file.

Language: Python - Size: 33.1 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0

PytLab/VASPy

Manipulating VASP files with Python.

Language: Python - Size: 21.1 MB - Last synced at: 20 days ago - Pushed at: about 3 years ago - Stars: 285 - Forks: 99

SMTG-Bham/surfaxe

Dealing with slabs for first principles calculations of surfaces

Language: Jupyter Notebook - Size: 36.5 MB - Last synced at: 3 days ago - Pushed at: almost 2 years ago - Stars: 64 - Forks: 14

ftherrien/VaspGibbs

A simple way to calculate Gibbs free energy from Vasp calculations

Language: Python - Size: 54.7 KB - Last synced at: 22 days ago - Pushed at: 6 months ago - Stars: 58 - Forks: 7

bracerino/convergence-vasp-gui

GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP.

Language: Python - Size: 1.12 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0

kumagai-group/vise

VASP Integrated Supporting Environment

Language: Python - Size: 27.6 MB - Last synced at: 14 days ago - Pushed at: 3 months ago - Stars: 23 - Forks: 12

bracerino/VASP_scripts

Collection of useful bash and python scripts for preparing calculations with VASP

Language: Python - Size: 592 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 2 - Forks: 0

pierrehirel/atomsk

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

Language: Fortran - Size: 4.72 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 219 - Forks: 74

costrouc/dftfit

Interatomic potential creating using DFT training data.

Language: Python - Size: 26.4 MB - Last synced at: about 1 month ago - Pushed at: almost 6 years ago - Stars: 27 - Forks: 9

ifilot/edp

Electron Density Plotter

Language: C++ - Size: 30.5 MB - Last synced at: 3 days ago - Pushed at: 7 months ago - Stars: 38 - Forks: 4

cndaqiang/DFT-EXERCISES

DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。

Language: Shell - Size: 9.76 MB - Last synced at: about 2 months ago - Pushed at: about 4 years ago - Stars: 62 - Forks: 24

tilde-lab/quantum_esperanto 📦

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Language: Cython - Size: 723 KB - Last synced at: 7 days ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 1

huangli712/ZenCore

Core library for the Zen computation framework

Language: Julia - Size: 1.77 MB - Last synced at: 28 days ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0

QiDawei98/Flower_Lane

Perform Non-Covalent Interaction (NCI) analysis from VASP CHGCAR files.

Language: Python - Size: 22.5 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 1 - Forks: 0

wolearyc/ramannoodle

Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..

Language: Python - Size: 11 MB - Last synced at: about 7 hours ago - Pushed at: 27 days ago - Stars: 8 - Forks: 4

ifilot/den2obj

Generate isosurface from density data

Language: C++ - Size: 45.1 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 12 - Forks: 3

shahabafshar/POSCAR3D

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

Language: Python - Size: 1.97 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0

rayid-mojumder/GaN_Point_Defect_Investigation_with_DFT_VASP-PyDefect

Point Defects Formation Energy Calculation of GaN - using VASP (DFT) and PyDefect

Language: Python - Size: 50.5 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 2

ChemParse/ChemParse

ORCA .out, GPAW .txt parser and many more

Language: Python - Size: 9.47 MB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 8 - Forks: 0

Cloudiiink/pyw90

A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

Language: Python - Size: 2.15 MB - Last synced at: about 13 hours ago - Pushed at: about 1 year ago - Stars: 40 - Forks: 3

MFTabriz/vtst

Vasp TST Tools

Language: Fortran - Size: 1.13 MB - Last synced at: 19 days ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 2

GEMDAT-repos/GEMDAT

Python toolkit for molecular dynamics analysis

Language: Python - Size: 6.75 MB - Last synced at: 7 days ago - Pushed at: 5 months ago - Stars: 29 - Forks: 4

Andrew-S-Rosen/mof_screen 📦

High-throughput DFT of MOFs using ASE/VASP

Language: Python - Size: 1.28 MB - Last synced at: 2 months ago - Pushed at: over 2 years ago - Stars: 28 - Forks: 11

MFTabriz/slabcc

SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/slabcc

Language: C++ - Size: 7.68 MB - Last synced at: 5 months ago - Pushed at: 7 months ago - Stars: 16 - Forks: 12

Mikluki/kpoints_generator_mueller

This package is a wrapper around the k-point grid generator developed by the Mueller Group at Johns Hopkins University.

Language: Python - Size: 7.63 MB - Last synced at: 4 days ago - Pushed at: 5 months ago - Stars: 0 - Forks: 0

ChangChunHe/pyvaspflow

vasp calculation flow

Language: Python - Size: 7.97 MB - Last synced at: 19 days ago - Pushed at: almost 2 years ago - Stars: 22 - Forks: 17

mukkelian/Ether

Based on the classical lattice model (Heisenberg, XY, XYZ, etc.), code Ether has been developed to study the thermodynamics of ANY CRYSTAL SYSTEM by performing the classical Monte Carlo methods.

Language: Fortran - Size: 609 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 10 - Forks: 1

Sylvain-pitie/bdkit

Python tool interface with VASPkit. This allow you to plot band and DOS.

Language: Python - Size: 91.8 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 2 - Forks: 0

vanceeasleaf/aces

A wrapper for many computational codes of thermal conductivity

Language: Python - Size: 11.9 MB - Last synced at: about 1 month ago - Pushed at: about 3 years ago - Stars: 25 - Forks: 9

ToAmano/VisualizePhonon

Phonon visualization tool from VASP OUTCAR

Language: Python - Size: 1.26 MB - Last synced at: 5 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0

northword/wiki

《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。

Language: JavaScript - Size: 121 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 24 - Forks: 13

suecreamm/cnt_generator

The Easiest & the Most Accessible. Carbon Nanotubes Generator

Language: CSS - Size: 2.46 MB - Last synced at: 4 months ago - Pushed at: 7 months ago - Stars: 2 - Forks: 0

Queepho/Quee_Task

It's an automation script for running VASP.(VASP: Top-tier materials science software using density functional theory for precise electronic structure simulations, vital for predicting material properties and studying chemical reactions.)

Language: Shell - Size: 1.6 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 3 - Forks: 0

mana121/SolvationStructure

Computational study of electrolyte structure in LIBs

Language: Jupyter Notebook - Size: 73.2 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 3 - Forks: 0

shellofnuts/VASP-MOF-Input-Files

The VASP input files for my Master's Thesis investigating Magnetic Metal-Organic Frameworks

Language: Jupyter Notebook - Size: 1.66 MB - Last synced at: 2 months ago - Pushed at: almost 4 years ago - Stars: 4 - Forks: 1

pritampanda15/wxDragon

Automated DFT Input File Generator using wxDragon

Language: Rez - Size: 29.1 MB - Last synced at: 1 day ago - Pushed at: almost 2 years ago - Stars: 14 - Forks: 5

sreeharshab/scalar_codes

Codes for automating standard VASP and VASP-related calculations.

Language: Python - Size: 3.48 MB - Last synced at: 2 days ago - Pushed at: 8 months ago - Stars: 8 - Forks: 1

hungpham2017/mcu

Modeling and Crystallographic Utilities

Language: Python - Size: 85.9 MB - Last synced at: 7 days ago - Pushed at: over 2 years ago - Stars: 50 - Forks: 20

Ionizing/rsgrad

A VASP calculation monitor. Written in Rust

Language: Roff - Size: 8.02 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 21 - Forks: 1

shuangjiezhao/VASP_tool

VASP_tool is a Python library for analyzing and visualizing VASP output via vaspkit, supporting band structures and DOS plotting with customizable, publication-quality plots.

Language: Python - Size: 0 Bytes - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0

manassharma07/VASP-GUI

A web app to help create POSCAR and INCAR files for VASP

Language: Python - Size: 212 KB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 5 - Forks: 1

DanielYang59/DFT_Utility_Scripts

Collection of Handy Scripts for Density Functional Theory (DFT) Calculations (mostly for VASP).

Language: Python - Size: 1.34 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 6 - Forks: 2

IJproject/vasp_analysis_kit

Python script for analysing the results of VASP calculations

Language: Python - Size: 25.4 KB - Last synced at: 5 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 0

Asif-Iqbal-Bhatti/High-Entropy-Alloys

Generate random alloys and compute various properties

Language: Python - Size: 32.7 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 48 - Forks: 11

June976/vasp-elastic-plot

Python scripts used for 2D and 3D materials' Young's Modulus plotting

Language: Python - Size: 20.5 KB - Last synced at: 2 months ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 2

diegonti/VASP-MXenes

Python scripts used for the paper "Tuning MXenes towards their Use in Photocatalytic Water Splitting", published in EEM.

Language: Python - Size: 36.7 MB - Last synced at: 5 months ago - Pushed at: almost 2 years ago - Stars: 11 - Forks: 2

alejandrogallo/wavecar.hpp

A c++ library for reading and manipulating WAVECAR files from VASP

Language: C++ - Size: 127 KB - Last synced at: 28 days ago - Pushed at: over 4 years ago - Stars: 6 - Forks: 1

qphensurf/STMpw

Implementation of Bardeen and Tersoff-Hamann approximations.

Language: Fortran - Size: 323 KB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 4 - Forks: 4

Johnryder23/VASP_workshop

VASP workshop material

Language: Shell - Size: 19.2 MB - Last synced at: 5 days ago - Pushed at: 12 months ago - Stars: 1 - Forks: 0

ashtonmv/twod_materials

High throughput workflow tools for characterizing 2D materials in VASP.

Language: Python - Size: 70.6 MB - Last synced at: 2 months ago - Pushed at: about 2 years ago - Stars: 21 - Forks: 16

LAM-GROUP/LASP2Interface

Interface for on-the-fly training of Machine Learning Interaction Potentials

Language: Python - Size: 3.73 MB - Last synced at: 2 days ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 1

pierre-24/ec-interface

Code to create EC interface calculations with VASP and extract data

Language: Python - Size: 5.25 MB - Last synced at: 3 months ago - Pushed at: 11 months ago - Stars: 3 - Forks: 0

ifilot/atom-architect

Visualization and building tool for electronic structure calculations

Language: C++ - Size: 2.25 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 3 - Forks: 0

espenfl/t4me

T4ME - Transport 4 MatErials - A code to calculate the charge transport in materials, from analytic models and ab-initio

Language: Python - Size: 31.7 MB - Last synced at: 5 months ago - Pushed at: almost 6 years ago - Stars: 5 - Forks: 5

Sylvain-pitie/fppwp

Friendly Plot Phonon with Phonopy

Language: Python - Size: 210 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0

suecreamm/materials

While studying materials science, I'm sharing helpful scripts and VASP input files.

Language: Shell - Size: 1.6 MB - Last synced at: 4 months ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 1

EDED2314/VASP-scripts

Given a surface for WO3, these scripts generate POSCAR files of different initial configurations with H2, H, H2O, N2 molecules/atoms and organize them into folders that can be easily uploaded to a supercomputer. They do some post processing

Language: Python - Size: 187 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 0

cameronmcelfresh/vasp-toolkit

Toolkit for analyzing the output files and generating the input files for VASP density functional theory simulations.

Language: Python - Size: 311 KB - Last synced at: 3 months ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 1

nNeD5/visual_contcar

Visualize VASP's CONTCAR files without any translation

Language: Rust - Size: 9.54 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

mpds-io/mpds-ml-labs

This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).

Language: HTML - Size: 760 KB - Last synced at: 5 months ago - Pushed at: 10 months ago - Stars: 11 - Forks: 2

MaterSim/vasprun

quick analysis of vasp calculation

Language: Python - Size: 3.86 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 34 - Forks: 14

tomkeus/vasp_unfold

Language: Python - Size: 47.9 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 29 - Forks: 28

Usbml/Ser

Ser

Size: 6.84 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0

jarvist/ApproxEffectiveMass

Effective mass from a (VASP?) bandstructure calculation via ApproxFun fitting to the bands, a WIP.

Language: Julia - Size: 36.1 KB - Last synced at: 5 months ago - Pushed at: over 6 years ago - Stars: 9 - Forks: 1

MoseyQAQ/Compu.Chem.scripts

useful scripts in VASP.

Language: Python - Size: 13.7 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

band-unfolding/bandup

BandUP: Band Unfolding code for Plane-wave based calculations

Language: Fortran - Size: 22.6 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 93 - Forks: 51

zmjt-cn/C-S-Stress-Field

A compressive-shear biaxial stress field model for analyzing the anisotropic mechanical behavior of crystal (Developed based on Python).

Language: Python - Size: 122 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 0

RexGalilae/vasp-tools

A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.

Language: Python - Size: 11.2 MB - Last synced at: about 2 months ago - Pushed at: 9 months ago - Stars: 9 - Forks: 3

spiningup/BigVASP

A collaborative Mozilla science project to build a materials science database for calculation results using simulation package VASP

Language: Python - Size: 2.22 MB - Last synced at: over 1 year ago - Pushed at: almost 11 years ago - Stars: 4 - Forks: 8

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 at: over 1 year ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 1

SINGROUP/ASH

Atomic Structure Handler - a flexible java tool for building, manipulating and visualising atomic systems.

Language: AGS Script - Size: 533 KB - Last synced at: over 1 year ago - Pushed at: over 8 years ago - Stars: 0 - Forks: 0

Asif-Iqbal-Bhatti/Madelung-potential

calculate madelung potential from VASP CONTCAR file

Language: Python - Size: 39.1 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 3