elcorto / pwtools
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.
☆67Updated 8 months ago
Alternatives and similar repositories for pwtools:
Users that are interested in pwtools are comparing it to the libraries listed below
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 3 months ago
- Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.☆78Updated last year
- A Python library and command line interface for automated free energy calculations☆75Updated 4 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆36Updated last week
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆56Updated last year
- A command line tool written in Python/C++ for finding optimized SQS structures☆46Updated this week
- LAMMPS interface for phonon calculations using phonopy☆85Updated 7 months ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- high dimensional neural network potential☆23Updated 2 years ago
- Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.☆53Updated 3 weeks ago
- A lightweight python package for reading and writing VASP ML_AB files☆36Updated last month
- The Temperature Dependent Effective Potentials (TDEP) code☆78Updated 2 weeks ago
- Band structure unfolding made easy!☆50Updated 3 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆26Updated last year
- ☆41Updated 2 months ago
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆61Updated last year
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆86Updated this week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- Site-Occupation Disorder☆42Updated this week
- ASE density-functional tight-binding calculator☆65Updated 2 months ago
- ☆66Updated last year
- Defect analysis modules for pymatgen☆47Updated this week
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆59Updated 4 months ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 7 months ago
- An algorithm to match crystal structures atom-to-atom☆52Updated 2 years ago
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆58Updated 3 weeks ago
- ☆36Updated 5 years ago
- A toolbox for quickly build inputs and analyze results of DFT codes☆41Updated last year