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#Python Infinite Improbability Drive Build Status Coverage Status

Is designed for the Monte Carlo modeling of nanomaterials using atomic pair distributuion functions, other experimental data, and ab-initio structural calculations.

Areas that need improvement:

  1. GPU based gradient and PDF potential energy functions: otherwise everything is very slow.
    1. Gradient: particularly expensive on single threaded systems, which makes Hamiltonian Monte Carlo glacially slow
    2. Generating PDFs: currently using diffpy.srreal for PDF generation, which is not GPU optimized
    3. PDF potential energy: this is quantified using the RW value which could also be put onto the GPU
  2. Ab-initio calculation support:while most of this is handled by ASE issues include
    1. Scaling and Units for PDF comparison: we need a way to effectively tune the relationship between the PDF and the ab-initio, otherwise one will dominate the refinement and dynamics
    2. Support for non-ASE calculators