bitsoal / VASP_HTC_framework
High-throughput calculation framework for VASP
☆23Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for VASP_HTC_framework
- ☆46Updated 2 years ago
- ☆22Updated 2 years ago
- VASP Convergence Testing (for Energy & Dielectric Constants)☆48Updated 7 months ago
- The package TransOpt makes it possible for VASP users to calculate electrical transport properties (Seebeck coefficients, electrical cond…☆51Updated 2 years ago
- Visualize vibrational modes from VASP calculations☆37Updated 2 years ago
- VASP WAVECAR parser (Plotting pseudo wavefunction and get wavecar brief info)☆17Updated 2 years ago
- Tool for plotting modes generated by DFPT calculations (IBRION=7 or 8) in VASP☆29Updated 7 months ago
- DFT post processing tools☆23Updated 3 months ago
- ☆39Updated 6 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
- quick analysis of vasp calculation☆35Updated 5 months ago
- Some examples of using pymatgen code☆19Updated 2 months ago
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆47Updated 3 weeks ago
- A lite tool for monitoring convergence in VASP relaxation☆15Updated 4 months ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆30Updated 2 years ago
- ab-initio nonadiabatic molecular dynamics program☆98Updated 6 months ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆62Updated 7 months ago
- Some useful vasp scripts and tools☆22Updated 4 years ago
- A Python3 implementation of the Spectroscopic Limited Maximum Efficiency (SLME) analysis of solar absorbers☆28Updated 2 years ago
- Tools for Phono(3)py power users.☆30Updated last year
- Wavelike and Particlelike Phonon Transport (WPPT) Solver☆25Updated 8 months 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，…☆55Updated 3 years ago
- vasp calculation flow☆20Updated last year
- ☆24Updated last year
- LAMMPS interface for phonon calculations using phonopy☆84Updated 2 months ago
- Dealing with slabs for first principles calculations of surfaces☆55Updated last year
- Extracts full elastic tensor from VASP OUTCAR and calculates some useful quantities☆25Updated 9 years ago
- (NEW) Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆26Updated 5 months ago
- A open source program for materials simulation data process, which is mainly based on Pymatgen code☆22Updated 5 years ago
- A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials scien…☆46Updated 3 months ago