elcorto / pwtoolsLinks
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
☆71Updated 6 months ago
Alternatives and similar repositories for pwtools
Users that are interested in pwtools are comparing it to the libraries listed below
Sorting:
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆103Updated last year
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- Python package to analyse electron density & electrostatic potential grids☆88Updated last year
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- On-the-fly calculation of Transport Properties☆27Updated 2 years ago
- A module for ASE for elastic constants calculation.☆47Updated 10 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆93Updated last week
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆81Updated 6 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Site-Occupation Disorder☆47Updated 7 months ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆53Updated 7 years ago
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- Library for Bayesian error estimation functionals for use in density functional theory codes☆27Updated 2 years ago
- MPmorph is a collection of tools to run and analyze ab-initio molecular dynamics (AIMD) calculations run with VASP, and is currently unde…☆73Updated last year
- high dimensional neural network potential☆22Updated 2 years ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- Parallel C/Python package for numerical analysis of PAW DFT wavefunctions☆33Updated 4 years ago
- A plugin to AiiDA for running simulations with VASP☆57Updated last week
- potfit force-matching code☆42Updated last year
- Fermi surface generation, analysis and visualisation.☆98Updated last month
- LAMMPS plugins for thermal conductivity and density of states calculation☆50Updated 6 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- Materials Interface: methods in computational materials science☆26Updated 8 years ago
- New version of dft-book for Quantum Espresso☆46Updated 5 years ago
- A repository for the implementation of common workflow interfaces across materials-science codes and plugins☆55Updated last month