Automatic constructor of point-defect enveironment, and analyzer of calculation results
Analysis of quantum chemical interactions in molecules and solids.
Collection of Python modules & functions to perform and process solid-state defect calculations
For best reading of the website use
An open-source, interactive graphing library for Python (includes Plotly Express) :sparkles:
AiiDA plugin for the Wannier90 code
Website and document: https://tomoki-yamashita.github.io/CrySPY
A jupyter notebook workflow for performing post-processing finite-size corrections to periodic electronic structure calculations of charged defect supercells compatible with outputs from the software package FHI-aims.
A cheatsheet for those who plot with MATLAB
A library of fortran modules and routines for scientific calculations (*in a way* just like scipy for python)
Parallel C/Python package for numerical analysis of PAW DFT wavefunctions
100 numpy exercises (with solutions)
Official Repository of the Optados code
Graphical Java application for managing BibTeX and biblatex (.bib) databases
Code for Numerical Analysis Methods in Python
MDAnalysis is a Python library to analyze molecular dynamics trajectories.
Python Knowledge Handbook by Python数据之道， website： http://liyangbit.com/
DScribe is a python package for creating machine learning descriptors for atomistic systems.
