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DTSTART;TZID=Europe/Stockholm:20230627T123000
DTEND;TZID=Europe/Stockholm:20230627T130000
UID:submissions.pasc-conference.org_PASC23_sess114_msa194@linklings.com
SUMMARY:Software Development and Educational Efforts at the Molecular Scie
 nces Software Institute
DESCRIPTION:Minisymposium\n\nJessica Nash (The Molecular Sciences Software
  Institute, Virginia Tech) and T. Daniel Crawford (Virginia Tech)\n\nSoftw
 are tools form the foundation of computational molecular science (CMS), a 
 discipline that plays a prominent role in many fields, including physics, 
 chemistry, materials science, and chemical engineering. The Molecular Scie
 nces Software Institute (MolSSI), funded by the United States National Sci
 ence Foundation and based at Virginia Tech, serves software development ef
 forts in computational molecular and materials science. The Institute prom
 otes open-source software in CMS and develops software that addresses chal
 lenges such as data generation, interoperability, and reproducibility. Som
 e examples of software developed and maintained by the MolSSI include the 
 Basis Set Exchange, the Quantum Chemistry Archive (QCArchive), and the Mol
 ecular Orbital Package (MOPAC). MolSSI also offers educational training an
 d resources on programming and software development aimed at early career 
 researchers through online materials, workshops, and summer schools. In th
 is talk, I will discuss software development challenges in CMS, recommend 
 best practices for developing scientific software in CMS, and give an over
 view of software development and educational efforts at MolSSI.\n\nDomain:
  Chemistry and Materials\n\nSession Chair: Michael Herbst (EPFL)
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