Tutorials

This is a set of tutorials intended to follow complete tasks that interconnect several modules and classes to achieve a given objective.

• 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