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☆112Updated 2 years ago
- VASPKIT_manual markdown source!☆79Updated 5 years ago
- Fix lattice component(s) during relaxation in VASP☆112Updated 2 years ago
- Phonon anharmonicity analysis from molecular dynamics☆117Updated 2 months ago
- ☆116Updated 5 years ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆52Updated 2 years ago
- Occupation matrix control modification VASP☆44Updated 5 years ago
- Some scripting tools used for lammps input or output☆56Updated 2 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…☆51Updated 5 years ago
- ab-initio nonadiabatic molecular dynamics program☆101Updated 7 months ago
- XDATCAR_toolkit- A tool for convert XDATCAR to PDB☆54Updated 5 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，…☆56Updated 3 years ago
- Useful scripts for VASP☆185Updated 3 years ago
- A grain boundary generation code☆60Updated last year
- 新生入学培训资料☆17Updated 2 years ago
- A collection of scripts to interpret/organize VASP output files☆23Updated 8 years ago
- A c++ code to convert bestsqs.out from mcsqs (ATAT) to POSCAR for VASP.☆29Updated 8 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆24Updated 3 years ago
- LAMMPS interface for phonon calculations using phonopy☆84Updated 4 months ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆51Updated 9 months ago
- ☆30Updated 4 years ago
- KPROJ: A Band Unfolding Program☆37Updated last week
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆63Updated 9 months ago
- POST code for second order elastic constant☆39Updated 4 years ago
- Export Eigenvectors from Phonopy format to VESTA☆37Updated 3 weeks ago
- Concentric Approximation - Non-adiabatic Coupling☆21Updated last year
- In analogy with thirdorder.py in ShengBTE, Fourthorder.py is developed to calculate fourth-order interatomic force-constants (4th-IFCs). …☆26Updated last year
- A lite tool for monitoring convergence in VASP relaxation☆15Updated 6 months ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆51Updated last month
- ☆39Updated 9 months ago