B-C-WANG / VaspStudio
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
☆74Updated 4 years ago
Alternatives and similar repositories for VaspStudio:
Users that are interested in VaspStudio are comparing it to the libraries listed below
- 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☆117Updated 3 years ago
- Fix lattice component(s) during relaxation in VASP☆116Updated 3 years ago
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆54Updated 2 years ago
- VASPKIT_manual markdown source!☆78Updated 5 years ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆56Updated 5 years ago
- ☆47Updated 11 months ago
- ab-initio nonadiabatic molecular dynamics program☆102Updated 10 months ago
- Useful scripts for VASP☆185Updated 3 years ago
- Occupation matrix control modification VASP☆45Updated 5 years ago
- LAMMPS interface for phonon calculations using phonopy☆85Updated 6 months ago
- ☆117Updated 6 years ago
- Some scripting tools used for lammps input or output☆58Updated 2 years ago
- A grain boundary generation code☆64Updated last year
- A collection of scripts to interpret/organize VASP output files☆23Updated 8 years ago
- DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,…☆57Updated 3 years ago
- A lite tool for monitoring convergence in VASP relaxation☆16Updated 8 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆65Updated 11 months ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 4 years ago
- New ASE compliant Python interface to VASP☆127Updated 2 years ago
- ☆56Updated 3 months ago
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆27Updated last year
- VASP Convergence Testing (for Energy & Dielectric Constants)☆54Updated 11 months ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆22Updated 5 years ago
- A user friendly tools using Monte Carlo simulations for estimation of Curie temperature☆72Updated 2 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆171Updated 8 years ago
- ☆30Updated 4 years ago
- Effective Mass Calculator for Semiconductors☆106Updated 4 years ago
- ☆25Updated 2 years ago
- 新生入学培训资料☆18Updated 2 years ago