RobinLi-95 / CP2K_toolsLinks
Codes for preparing/postprocessing CP2K input/output files
☆9Updated 3 years ago
Alternatives and similar repositories for CP2K_tools
Users that are interested in CP2K_tools are comparing it to the libraries listed below
Sorting:
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Updated last year
- Python library for computing electron-phonon renormalizations from finite displacements☆10Updated 6 months ago
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆16Updated 3 months ago
- Tutorial files for alamode☆13Updated 11 months ago
- VASP - Localized Orbital Locator + Electron Localizability Indicator☆17Updated 2 years ago
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆16Updated 5 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Updated 5 months ago
- extract third order force constants from TDEP output☆9Updated 5 years ago
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆20Updated 3 years ago
- STM-2DScan.py is a postprocessing script for VASP code to generate STM images based on DFT-calculations. It firstly imports volumetric d…☆13Updated 5 years ago
- Electro-Chemical Optimizer☆12Updated 3 months ago
- Corrections for formation energy and eigenvalues for charged defect simulations☆13Updated 2 years ago
- ☆19Updated 6 months ago
- Projected Electronic Bands in Quantum Espresso☆14Updated last week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Updated last year
- PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulat…☆15Updated 6 years ago
- Software to calculate magnetostriction coefficients and magnetoelastic constants☆15Updated last year
- bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi s…☆13Updated 3 years ago
- Restructure single parabolic band(SPB) model used for thermoelectricity☆10Updated last week
- Python program for analyzing the output files of phonopy.☆14Updated 3 years ago
- Generate isosurface from density data☆13Updated 2 months ago
- Collective atomic modulation analysis with irreducible space-group representation☆17Updated 3 weeks ago
- A general parser for VASP☆13Updated this week
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆20Updated 9 months ago
- The Cornell-Holland Ab-initio Materials Package (CHAMP) is a quantum Monte Carlo suite of programs for electronic structure calculations …☆20Updated this week
- DFT post processing tools☆24Updated 11 months ago
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆20Updated 2 months ago
- Quick tools for materials chemistry☆17Updated last year
- 高通量建立vasp模型和批量分析模型性质（High throughput VASP model and batch analysis model properties）☆12Updated 3 years ago
- Calculate 3rd order elastic constant.☆13Updated 3 months ago