Pinned Repositories
aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
AiLearning
AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP
cp2k-tools
DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
cp2kdata
cp2k postprocessing tools
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
disorder
A code for generating irreducible site-occupancy configurations
DRTtools
An intuitive MATLAB GUI to compute the DRT
maptool
A open source program for materials simulation data process, which is mainly based on Pymatgen code
pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
py-sc-fermi
Python implementation of SC-Fermi
hooooooot's Repositories
hooooooot/aiida-cp2k
The CP2K plugin for the AiiDA workflow and provenance engine.
hooooooot/AiLearning
AiLearning: 机器学习 - MachineLearning - ML、深度学习 - DeepLearning - DL、自然语言处理 NLP
hooooooot/cp2k-tools
DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input
hooooooot/cp2kdata
cp2k postprocessing tools
hooooooot/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
hooooooot/disorder
A code for generating irreducible site-occupancy configurations
hooooooot/DRTtools
An intuitive MATLAB GUI to compute the DRT
hooooooot/maptool
A open source program for materials simulation data process, which is mainly based on Pymatgen code
hooooooot/pwtools
pwtools is a Python package for pre- and postprocessing of atomistic calculations, mostly targeted to Quantum Espresso, CPMD, CP2K and LAMMPS. It is almost, but not quite, entirely unlike ASE, with some tools extending numpy/scipy. It has a set of powerful parsers and data types for storing calculation data.
hooooooot/py-sc-fermi
Python implementation of SC-Fermi
hooooooot/py4vasp
Python interface for VASP
hooooooot/pymatgen
Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.
hooooooot/python-atat
Python wrappers for the Alloy Theoretic Automated Toolkit
hooooooot/sc-fermi
Calculates self-consistent Fermi level given defect formation energies and the density of states.
hooooooot/sod
Site-Occupation Disorder
hooooooot/supercell
The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.
hooooooot/Tutorials_CP2K
Tutorials on CP2K calculations
hooooooot/ustc-epc-bot
**科学技术大学EPC课程自动预约/优化脚本
hooooooot/VASP-script
hooooooot/VASP_script
Useful scripts for VASP
hooooooot/VASP_to_XYZ
How to convert POSCAR (VASP) to xyz and viceversa
hooooooot/VaspBandUnfolding
a python class for dealing with VASP WAVECAR.
hooooooot/VaspCZ
一个提高效率的Vasp计算辅助程序
hooooooot/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
hooooooot/VASPtools
My VASPtools
hooooooot/Vasptools-1
some toolkits for VASP