Pychemia’s documentation¶
Contents:
- Introduction
- Installation
- First Steps
- Tutorials
- PyChemia CookBook
- Reading a formula and extracting the composition
- Converting an ascii file into a POSCAR
- Compute the hardness of a given structure
- Compute the ideal strength
- Read and Write structures between several atomistic codes
- Search for structures from the PyChemia database
- Generate and manipulate VASP input files
- Convergence studies for VASP
- Read and write the input from an atomistic code
- Read the output from an atomistic code
- Build an manipulate the lattice
- Rotate the cell along a Miller index
- Get the spatial group
- Get the primitive cell
- Get the conventional cell
- Global Minimimization of Lennard-Jones Clusters
- PyChemia Software Framework
- Euler Angles in PyChemia
- Optimization of Magnetic Moments (VASP)
- Global optimization of correlation matrices for DFT+U (Abinit)
- PyChemia CookBook
- API Documentation
- pychemia package
- Subpackages
- pychemia.analysis package
- pychemia.code package
- pychemia.core package
- pychemia.crystal package
- pychemia.db package
- pychemia.evaluator package
- pychemia.external package
- pychemia.io package
- pychemia.md package
- pychemia.population package
- pychemia.runner package
- pychemia.searcher package
- pychemia.test package
- pychemia.utils package
- pychemia.web package
- Subpackages
- pychemia package
- Contributors