Topic: "vasp-processing"
QijingZheng/VaspBandUnfolding
A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.
Language: Python - Size: 34.8 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 174 - Forks: 86
kumagai-group/vise
VASP Integrated Supporting Environment
Language: Python - Size: 27.8 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 23 - Forks: 11
Trebonius91/utils4VASP
Utility scripts and programs for VASP calculations
Language: Fortran - Size: 377 KB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 9 - Forks: 3
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: 4 days ago - Pushed at: 7 days ago - Stars: 8 - Forks: 3
sreeharshab/scalar_codes
Codes for automating standard VASP and VASP-related calculations.
Language: Python - Size: 3.48 MB - Last synced at: about 2 months ago - Pushed at: 5 months ago - Stars: 8 - Forks: 1
manassharma07/VASP-GUI
A web app to help create POSCAR and INCAR files for VASP
Language: Python - Size: 212 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 5 - Forks: 1
qphensurf/STMpw
Implementation of Bardeen and Tersoff-Hamann approximations.
Language: Fortran - Size: 323 KB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 4 - Forks: 4
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: 4 months ago - Pushed at: 4 months ago - Stars: 3 - Forks: 0
pierre-24/ec-interface
Code to create EC interface calculations with VASP and extract data
Language: Python - Size: 5.25 MB - Last synced at: 8 days ago - Pushed at: 8 months ago - Stars: 3 - Forks: 0
DannyVanpoucke/HIVE4-tools
Post-processing tool-set for ab-intio calculations using VASP.
Size: 574 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1
varo6678/diamond_structure_vasp
BASH script
Language: Shell - Size: 9.77 KB - Last synced at: almost 2 years ago - Pushed at: almost 3 years ago - Stars: 2 - Forks: 0
kavanase/VASP-ScriptsnStuff
Some VASP processing and convergence-testing shell scripts.
Language: Jupyter Notebook - Size: 406 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 2
alejandrogallo/dhall-vasp
A dhall package for vasp configuration
Language: Dhall - Size: 1.95 KB - Last synced at: 3 months ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0
Marcophy/VASP_tools
In this repository, you can find some tools designed to post-process the results of VASP simulations.
Language: Python - Size: 3.03 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
krispy-kenay/vasp-analyzer
Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.
Language: Python - Size: 191 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
Enry99/plvasp
Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit
Language: Python - Size: 2.72 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
FachengG/XYZ_to_POSCAR
Transfer XYZ file into POSCAR/CONTCAR file with re-center feature. Useful for single molecule calculation in VASP.
Language: Python - Size: 5.86 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1
