MolSSI Intro
The Molecular Sciences Software Institute
A nexus for science, education, and cooperation for the global computational molecular sciences community.
Projects
Software Infrastructure
Education
Education Initiative
Industrial Training
Industrial Training
Fellowship
Software Fellowship Program
Workshops
Community Workshops
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Education at the MolSSI

Education of students, post-docs, and faculty on programming and Best Practices in Software Development is a large part of MolSSI's mission. Our education program consists of our cohorts of Software Fellows, online training materials, and multiple workshops online and at various locations each year around the US.
Software Fellowships

Meet Our Fellows

The MolSSI continues to fund prestigious software fellowships that recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science.

We have scheduled an Informational Webinar about the MSF Program on Friday, March 1st, at 1:00 PM ET (10:00 AM PT). Register for the info session at https://molssi.typeform.com/to/nQEduQqs to receive the zoom link for the webinar.

The Molecular Sciences Software Institute (MolSSI) is pleased to announce that the 2024-25 Software Fellowship competition is now open for submissions for ONE-YEAR Fellowships (from 1 July 2024 thru 30 June 2025). These prestigious Fellowships recognize advanced graduate students and postdocs pursuing the development of software infrastructure, middleware, and frameworks that will benefit the broader field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. Recipients will have the opportunity to work with scientists at the MolSSI in order to implement recommended best practices, putting the Fellow’s project on a firm foundation. Fellows will receive specialized training in state-of-the-art software design principles and tools, and they will engage in outreach and educational efforts organized by the MolSSI.  Each Fellow will be assigned a mentor from among the Institute’s Software Scientists, who will oversee their software development efforts and training.  In addition, the 2024-25 Fellows will spend a week at MolSSI HQ (mid-July dates to be announced soon; Sunday PM through Friday PM) to interact with the Software Scientists during the “Software Best Practices Boot Camp.”

The MolSSI Software Fellowships will include a number of benefits:

Graduate Student Fellowships:

  • A generous stipend of $40k total for the 12-month Fellowships, plus tuition and required fees;
  • Travel allowances sufficient to fully cover visits to the MolSSI headquarters, as well as participation in MolSSI workshops or summer schools.

Postdoctoral Fellowships:

  • A generous stipend of $60k total for the 12-month Fellowship;
  • Travel allowances sufficient to fully cover visits to the MolSSI headquarters, as well as participation in MolSSI workshops or summer schools.

Note that MolSSI Fellowships are paid from NSF Participant Support funds. The only allowable expense categories are stipend, tuition and fees; F&A (indirect costs) and health insurance costs are not allowed.

Eligibility and Selection Criteria:

The MolSSI Software Fellowship program is presently limited to graduate students and postdoctoral associates at accredited U.S. academic institutions. Graduate student Fellows are expected to be enrolled full time at their home university, and postdocs must be fully employed or have an offer of full employment prior to acceptance of the award.  The MolSSI Software Fellowships are an equal opportunity program open to all qualified persons without regard to race, gender, religion, age, physical disability or national origin.  Awardees may accept other concurrent awards that do not require a significant time or service commitment.

MolSSI Software Fellows will be selected by the MolSSI Science and Software Advisory Board based on (1) the quality of the applicant’s software research proposal and its relevance to the Institute’s goals; (2) the applicant’s research productivity, including previous software-development efforts; (3) previous academic performance; and (4) external references.

Application Requirements:

A complete MolSSI Software Fellowship Application must include:

  • Project description (maximum of two pages, not including references);
  • Current curriculum vitae;
  • Undergraduate transcripts (graduate applicants only); graduate transcripts (all applicants);
  • Examples of previous software development products (e.g. links to source-code repositories or other code samples);
  • Two letters of support, one of which must come from the applicant’s current research adviser;

To receive full consideration for a Software Fellowship, all application materials (including letters of recommendation) must be submitted by April 1, 2024

Please complete the application and upload the required documents HERE.
Letters of recommendation should be uploaded separately by your references 
HERE.

Inquiries to: fellowships@molssi.org

Additional Information:

  • Award Number (FAIN): 2136142
  • Award Instrument: Cooperative Agreement
  • Award Date: 07/30/2021
  • Award Period of Performance: Start Date: 08/01/2021 End Date:
    07/31/2026
  • Project Title: S2I2: Impl: The Molecular Sciences Software Institute
    Managing Division Abbreviation: CHE
  • Research and Development Award: Yes
  • Funding Opportunity: NSF 20-1 Proposal & Award Policies & Procedures
    Guide – PAPPG
  • CFDA Number and Name: 47.049 Mathematical and Physical Sciences

The Molecular Sciences Software Institute (MolSSI) is delighted to announce the launch of a new education and faculty development program: Accelerating Curricular Transformation in the Computational Molecular Sciences (ACT-CMS). The goal of ACT-CMS is to transform science curricula by accelerating the integration of programming and computation into existing molecular science courses through faculty training and the development of open and reusable curricular modules.  ACT-CMS is generously funded by the National Science Foundation’s Training-based Workforce Development for Advanced Cyberinfrastructure program.

The two-year Faculty Fellowship, which is the cornerstone of ACT-CMS, will be awarded to a molecular science educator developing curricula integrating programming and computation into existing science courses. Throughout the program, Faculty Fellows will receive curriculum development and assessment training and will upskill their programming and computational skills. They will produce a curriculum module that uses programming and computation to teach STEM concepts in an existing course that they teach. These modules will be open and reusable, allowing other educators to adopt them in their classrooms.

An ACT-CMS Faculty Fellowship offers the following benefits:

  • $3500 stipend each year of the fellowship.
  • $1500 travel funding each year of the fellowship.
  • Mentorship from an ACT-CMS Programming and Computation Mentor and an ACT-CMS Curriculum Mentor.
  • Annual meeting at MolSSI headquarters for training and networking.

Application window for the first cohort of Faculty Fellows will open 29 January 2024.
Inaugural Workshop: June 17-24, 2024, at MolSSI HQ in Blacksburg, VA

You will find full information and eligibility requirements at the ACT-CMS Website!

Fellows will be selected through a competitive application process. Applications will be accepted from 29 January through 29 February, 2024. Fellows will be notified of their selection in early April 2024.

We will have an online information session and Q&A about the program on January 29, 2024 at 10 am PT/1 pm ET.  Register for the information session here.

NVIDIA Deep Learning Institute (DLI) is conducting a series of free virtual workshops for academia and higher education in the North America. Join the MolSSI Industrial Training Program and our Software Scientist and Certified Instructor, Dr. Sina Mostafanejad for a hands-on Fundamentals of Accelerated Computing with CUDA C/C++ workshop on November 10 from 11:00AM-7:00 PM ET (8:00AM- 4:00PM PST)

You can stay up-to-date about the upcoming workshops by subscribing to our newsletter here.

The Molecular Sciences Software Institute (MolSSI) and Intel invite you to attend our hands-on Basics of Accelerated Computing with Intel OpenMP GPU Offload virtual workshop on Oct. 27, 2023 from 11:30 – 16:00 ET. Come join us and see how Intel OpenMP helped community codes like NWChem perform compute- and data-intensive tasks more efficiently. 

You can stay up-to-date about the upcoming workshops by subscribing to our newsletter here or following the updates posted on our Industrial Training Program webpage.

The Molecular Sciences Software Institute is now accepting proposals for its 2024 Software Workshops. Proposed events should focus on software-related challenges relevant to the broad field of computational molecular sciences, including biomolecular and macromolecular simulation, quantum chemistry, and materials science. MolSSI workshops typically last 2-3 days and receive logistical and financial support from the Institute. Workshops may be held at locations convenient to the target audience, or we can provide assistance in identifying a venue or host the workshop at our headquarters in Blacksburg, Virginia.

We encourage participation from a diverse audience and representatives from academic institutions, industry, national laboratories, and the cyberinfrastructure community. MolSSI Software Workshop proposals will be reviewed promptly by the MolSSI Board of Directors using selection criteria based on (1) the relevance of the proposed workshop topic to the Institute’s goals; (2) the breadth of the impact across the molecular sciences; and (3) the strength and diversity of the participant list.

Proposal Requirements:

A complete MolSSI Software Workshop Proposal must include:

  • A workshop description, including motivation and relevance to the computational molecular sciences (maximum of two pages);
  • A list of potential speakers and participants that is broadly inclusive;
  • A proposed venue and anticipated budget.

The deadline for submitting your proposal is February 1st, 2024. 

Tuesday, Sept. 12, 2023
Release Information and Documentation: https://molssi.github.io/QCFractal/

The Molecular Sciences Software Institute is excited to announce the release of QCArchive v0.50. QCArchive is a MolSSI open-source software product that allows users to run a large number of QM calculations and archive the results. This release has numerous new improvements and features:

  • Enhanced, more consistent interface
  • Better performance for dataset operations
  • More calculation types
  • New dataset management features
  • Improved server performance

Want to learn more about QCArchive and see how it could benefit your research team? Join us for a free online webinar on September 21.

MolSSI Workshops

The MolSSI’s Software Workshop program is a community-driven effort in which researchers from academia, industry, and national labs propose timely and important topics focused on the software needs of the molecular sciences, and the MolSSI organizes or facilitates the event.