Pychemia’s documentation

Contents:

• Introduction
• Installation
  • Installing PyChemia with pip
  • Installing PyChemia from github
  • Importing the library
  • Testing with nose
• First Steps
  • FCC crystal of gold
• 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
    • Quick version
  • PyChemia Software Framework
    • Structural Search Methods
      • Minima Hoping Method
      • Metaheuristics
    • Storage and Databases
    • Data Mining or Knowledge Discovery in Data
      • Bayesian networks and Gaussian Processes
    • Reporting and Visualization
    • Execution and Analysis
  • Euler Angles in PyChemia
    • Short Version
    • Long Version
  • Optimization of Magnetic Moments (VASP)
  • Global optimization of correlation matrices for DFT+U (Abinit)
    • The variable dmatpawu
    • The population
• 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
• Contributors

Indices and tables

• Index
• Module Index
• Search Page