pyiron / pylammpsmpiLinks
Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based on executorlib
☆35Updated this week
Alternatives and similar repositories for pylammpsmpi
Users that are interested in pylammpsmpi are comparing it to the libraries listed below
Sorting:
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Updated 8 months ago
- Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research…☆30Updated 3 years ago
- Tools related to X-ray absorption spectroscopy (XAS)☆19Updated last year
- AiiDA tutorials web site☆24Updated 3 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆44Updated 4 months ago
- Minimum-strain symmetrization of Bravais lattices☆18Updated 5 years ago
- A Basic Symmetry Module (Python)☆17Updated last month
- A computational framework to automate point defect calculations☆38Updated 7 years ago
- ☆21Updated last year
- A real-space DFT code☆16Updated 5 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- python code to calculate inelastic-neutron-scattering dynamic structure factor, S(Q,w), from molecular dynamics trajectories using parall…☆22Updated 4 months ago
- Atomistic Manipulation Toolkit☆36Updated 4 months ago
- This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the cr…☆12Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆32Updated 3 weeks ago
- Quick tools for materials chemistry☆19Updated last year
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated this week
- Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations☆23Updated 3 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Updated last year
- Utility for applying the distortion symmetry method.☆28Updated last year
- ☆20Updated 4 years ago
- 2017-09-26 Linux source.☆20Updated 4 years ago
- APEX: Alloy Properties EXplorer using simulations☆42Updated 8 months ago
- A module for ASE for elastic constants calculation.☆47Updated last week
- MDANSE: Molecular Dynamics Analysis for Neutron Scattering Experiments☆27Updated last week
- Toolkit using the Atomistic Simulation Environment (ASE)☆20Updated 5 years ago
- A widget to visualize and edit atomic structures in Jupyter Notebook☆46Updated this week
- ☆22Updated 2 years ago
- New version of dft-book for Quantum Espresso☆47Updated 5 years ago
- Thermodynamic Phase Diagram Generator☆57Updated 3 years ago