tamaswells / VASP_scriptLinks
Useful scripts for VASP
☆195Updated 4 years ago
Alternatives and similar repositories for VASP_script
Users that are interested in VASP_script are comparing it to the libraries listed below
Sorting:
- ☆127Updated 6 years ago
- Fix lattice component(s) during relaxation in VASP☆135Updated last month
- band plot using python matplotlib☆179Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆261Updated 8 months ago
- VASPKIT_manual markdown source!☆82Updated 6 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Updated last week
- An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取,任务文件管理的工具☆75Updated 5 years ago
- Solvation model for the plane wave DFT code VASP.☆171Updated 3 months ago
- VaspCZ: an Efficient VASP Computation Assistant Program, with High Throughput Computing. 包含静态优化、过渡态计算、振动分析等☆125Updated 3 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆63Updated 6 years ago
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 3 months ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- Some scripting tools used for lammps input or output☆62Updated 8 months ago
- New ASE compliant Python interface to VASP☆138Updated last week
- ☆60Updated last year
- NepTrainKit is a Python package for visualizing and manipulating training datasets for NEP.☆110Updated last week
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆28Updated 2 years ago
- 新生入学培训资料☆18Updated 3 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆179Updated 2 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- Effective Mass Calculator for Semiconductors☆110Updated 5 years ago
- Material structure processing software based on ASE (Atomic Simulation Environment)☆64Updated last month
- Heavyweight plotting tools for ab initio calculations☆239Updated 8 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆124Updated 3 years ago
- Anharmonic Lattice Dynamics☆167Updated 2 weeks ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆89Updated 9 months ago
- Some scripts for gpumd and nep☆60Updated last month
- A grain boundary generation code☆79Updated 2 years ago
- A python interface of NEP☆68Updated 2 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆74Updated 2 months ago