cp2k / cp2k-output-tools
Python tools to handle CP2K output files
☆37Updated this week
Alternatives and similar repositories for cp2k-output-tools:
Users that are interested in cp2k-output-tools are comparing it to the libraries listed below
- Fully validating pure-python CP2K input file tools including preprocessing capabilities☆51Updated this week
- cp2k postprocessing tools☆65Updated 2 weeks ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆35Updated this week
- ☆66Updated last year
- Python Cp2k interface☆92Updated 2 years ago
- Tutorials on CP2K calculations☆48Updated 3 years ago
- CP2K Editor is a simple GUI for creating input files in the atomistic program CP2K. It is a easy and fast way to create the complex input…☆53Updated 5 years ago
- ☆36Updated 5 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- Examples demonstrating how to reproduce the results in the paper.☆53Updated 3 months ago
- A... M... L...☆47Updated 3 years ago
- This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.☆51Updated 6 years ago
- ☆43Updated 11 months ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆84Updated this week
- updated constant potential plugin for LAMMPS☆38Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆76Updated 2 months ago
- ☆35Updated 2 weeks ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆24Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated last week
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated 3 weeks ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆26Updated 3 months ago
- Training code used to optimize reaxff force field (via LAMMPS)☆19Updated 7 years ago
- high dimensional neural network potential☆21Updated 2 years ago
- Python interface for VASP☆81Updated this week
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆25Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- Constant potential method in LAMMPS☆49Updated last year
- Tool to read a logfile produced by LAMMPS into a simple python data structure with a get()-function providing the log data.☆57Updated 2 months ago
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆45Updated last month
- ☆41Updated 6 years ago