zhangzhengde0225 / VaspCZLinks
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
Alternatives and similar repositories for VaspCZ
Users that are interested in VaspCZ are comparing it to the libraries listed below
Sorting:
- 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
- Fix lattice component(s) during relaxation in VASP☆135Updated last month
- Useful scripts for VASP☆194Updated 4 years ago
- band plot using python matplotlib☆179Updated last year
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆55Updated 3 years ago
- VASPKIT_manual markdown source!☆82Updated 6 years ago
- ☆127Updated 6 years ago
- ab-initio nonadiabatic molecular dynamics program☆116Updated last year
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆63Updated 6 years ago
- Some scripting tools used for lammps input or output☆62Updated 7 months ago
- Phonon anharmonicity analysis from molecular dynamics☆135Updated 3 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆73Updated last month
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆179Updated last week
- ☆61Updated 3 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Updated 4 years ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆65Updated last month
- A code for generating irreducible site-occupancy configurations☆53Updated 2 years ago
- ☆60Updated last year
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆179Updated 2 months ago
- Export Eigenvectors from Phonopy format to VESTA☆51Updated last year
- Python tools for calculating the spectral heat current distribution from LAMMPS NEMD simulations☆31Updated 4 years ago
- A lite tool for monitoring convergence in VASP relaxation☆17Updated last year
- 新生入学培训资料☆18Updated 3 years ago
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Updated last year
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆261Updated 8 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆55Updated 2 months ago
- IRVSP: to obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10…☆123Updated 3 years ago
- Effective Mass Calculator for Semiconductors☆110Updated 5 years ago
- A grain boundary generation code☆79Updated 2 years ago
- LAMMPS interface for phonon calculations using phonopy☆90Updated 2 months ago