Run and manage EMTO-DFT calculations easily with this Python package
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Updated
Jan 10, 2021 - Python
Run and manage EMTO-DFT calculations easily with this Python package
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
A Python module to facilitate high-throughput VASP calculations
A grep-like command line tool to quickly grab info from Wien2k scf files.
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
Find the DFT of a real signal of N samples
Senior thesis for Physics Bachelor's Degree
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
scripts for simplifiing the usual work with results of VASP calculations
Ab-initio thermodynamics and Reaction Energy Profiles
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
A python-based engine for computational chemistry calculations
Workflow tools for high-throughput QC calculations
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Plots Mößbauer spectra from parameter files or ORCA output files
Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export
ORCA .out, GPAW .txt parser
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