Organizers: Alicia Palacios (Universidad Autónoma de Madrid, Spain), Jimena Gorfinkiel (Open University, UK), Samantha Fonseca dos Santos (Rollins College, USA), Barry Schneider (NIST, USA), Marianna Safronova (University of Delaware, USA)
Location: National Institute of Standards and Technology (NIST), Gaithersburg, Maryland, USA
Dates: 11-13 December 2019
In mid-May 2018, a group of relatively senior atomic and molecular (A&M) physicists and theoretical chemists attended a workshop hosted by the Institute for Theoretical Atomic and Molecular Physics at Harvard/Smithsonian and funded by the NSF, to discuss issues involving common software packages used by the A&M community and to identify and prioritize those tools that are ripe to be made more robust and usable by a larger set of A&M scientists. The goals were identifying and prioritizing the outstanding problems in A&M science, which, would benefit from a concerted community effort in developing and maintaining the software tools needed for scientific progress in A&M physics. In contrast to some other communities, A&M physics has lagged behind in developing community software that is robust and used by other than the group who developed that software. The software packages are typically poorly documented, poorly written and only usable by a set of local ”experts”. The tools themselves are capable of treating scientific and technologically interesting problems but are only accessible to a small group of people. The codes are not always maintained and the lack of coordination among the developers has led to a lot of “reinventing the wheel.” The group felt strongly that the efforts being expended in developing these computational tools be available and easily used by future generations of A&M scientists.
This MolSSI workshop is intended to be the first in a series designed to promote these ideas to a larger more diverse group of scientists than the ITAMP workshop participants both in A&M physics as well as other related fields to help us solidify these concepts. We will develop a roadmap for other workshops focusing more on a specific code or codes for specialists.
A report on the MolSSI workshop is available here.