PyMKS Package Paper


  • Current practices for developing Materials Data Analytics Toolsets are highly localized within a few individual groups resulting in major inefficiency (unnecessary duplication of codes, inadequate verification and validation of multiple instantiations of code, not engaging the right talent for the right task, etc.)
  • Community development and sharing of code repositories has been successful in certain science communities. Advantages of this approach include increased e-teaming and e-collaborations, vastly improved code hygiene, promotion of open science, rapid verification and validation, and a dramatic increase in overall productivity. All of these are key ingredients for realizing a major bump (scale-up) in innovation in sciences and technology