This work also highlights the need for sustainable software practices in the computational chemistry community that can significantly increase the productivity and reproducibility of research based on evolving computing technologies.
Adapting to the Computational Landscape
This is of particular interest within the field of computational chemistry, which finds itself at an important point as new computing paradigms (including large-scale and quantum systems) begin to emerge as driving developments for the future landscape of modern high-performance computing. While these advances enable researchers to embark on higher-order chemistry problems than ever before, they also present new challenges.
The researchers say the software side of the field must keep up with recent developments in supercomputers — which are transitioning into machines using exascale technology, cloud computing and quantum computing. This will entail meticulous pre-planning and possibility analysis. The writers stress the importance of standards and building software that can inter-operate to cope with the escalating complexity of questions being asked in computational chemistry.
Embracing Collaborative Solutions
The challenges experienced by researchers in this domain are not unique to the realm of chemistry, and computational chemistry has emerged as a crucial playground for new methods. The computational chemistry community has long been one of the most reputable environments in scientific computing, and its members have always stayed in touch and collaborated over the years.
Such joint effort and sharing of knowledge is necessary since usually, one problem combines several software types in an attempt to mimic the complexity of real systems. A research team with a narrow focus can engineer new capabilities for targeted challenges, but this increasing ecosystem complexity demands the need to partner as expertise becomes more specific.
The authors claim that sustainable software development lets the field have a faster pace all around without making researchers continuously reinvent established solutions. This investment is made more efficient as collaboration builds bridges of internal consistency between different programs.
Conclusion
Moreover, the computational chemistry community is at a unique crossroads from where only by advancing sustainable software development can we release the shackles that are currently preventing us from unleashing the full potential of new computing technology in our field. Through building collaborative solutions and predicting future trials, researchers can ensure that compliance chemistry continues to lead scientific exploration, right alongside powerful guide and interpreter roles for experiments. This transition to sustainability is not only good for the computational chemistry domain, but it could be instrumental in other scientific fields that face comparable issues.
