- fix bugs , add comment, add manual
- unittest
- calculation of cohp
- molecule and crystal match
- finger print of structure
- prediction of volume for structure
- EOS calculation and visualization
- Quasi-harmonic Debye approximation that used to compute thermal properties.
- XRD calculation and visualization
- defect structure
- doping structure
- mechanical properties input preparation and output analysis
- database (local , mongodb)
- workflow (vasp)
- rdf calculation
- effect mass
- carries mability
- command parsing
- pip install or Anacoda sh package install
- Vasp related
- band dos visualization
- wavecar visualization
- INCAR POTCAR KPOINTS preparation
- MD trajectory analysis
- optical properties