ИСТИНА

Quantum chemistry (QC) provides the most detailed and accurate view on chemical and some physical phenomena in chemical substances. Nowadays QC calculations become routine tool in many fields of theoretical and experimental chemistry. Contrasting to their importance, however, the developments of QC methods still take old-fashioned way, where a variety of QC methods are clustered around several big software packages. Many of them become a monolithic legacy code written by multiple people with different background and programming skills over the many years. As a result, adding new features as well as adopting the code for modern hardware architecture are becoming more and more difficult. To make the matters worse, inter-operability among them is nearly impossible. Therefore, the same code has to be coded over and over again. To cope with this looming situation, we initiated an Open Quantum Project: a framework focusing on depackaging the packages into primitive building blocks (PBB), which can be easily reassembled into a variety of workflows (WF) by a standardized API. The goal is to make the PBBs inter-connectable and easily accessible. This will eliminate redundant code developments and facilitate the implementations of new QC methods, which we believe significantly accelerates scientific developments.