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Sorry about a slightly off-topic comment. Working on a deep tech startup, with a significant segment of potential customers being national labs, I'm very intere

by ablekh 6y ago

Sorry about a slightly off-topic comment. Working on a deep tech startup, with a significant segment of potential customers being national labs, I'm very interested in learning various aspects [beyond the basics] about the process(es) that national labs use to procure application software (not the system one [OS distributions, monitoring etc.], but rather domain-specific one, e.g., scientific data management, modeling and simulations). I have looked at relevant sections on some of the labs' websites and my initial impression is quite fuzzy. If you are familiar with this subject, I would very much appreciate if you could clarify that. If you prefer, you can reach me at aleksandr <dot> blekh <at> Google's e-mail service. P.S. I do have connections at some national labs, but thought that you might shed some additional light on this.

philipkglass 6y ago
I used to work at Pacific Northwest National Laboratory. Their flagship computational chemistry application. NWChem, is developed mostly by their own employees. They also collaborate with researchers from other national labs and academia. Development started in the 1990s. When I was at the lab, it was free-as-in-beer but required onerous licensing agreements to get a copy of the source code. It has been open source since 2007. It has started using github to coordinate development in the last few years. http://www.nwchem-sw.org/index.php/Main_Page http://www.nwchem-sw.org/index.php/Main_Page https://github.com/nwchemgit/nwchem/ https://github.com/nwchemgit/nwchem/
- ablekh 6y ago
  I appreciate your comment and links (BTW, I'm slightly familiar with NWChem and similar software :-). Having said that, I'm not sure how your comment addresses my question. You are talking about internally-developed software transfer from the lab to external users, whereas my use case is delivering externally-developed commercial software to national labs' users, a value transfer in the opposite direction. Care to comment on this aspect, if you're familiar with relevant procurement processes?
  - sseagull 6y ago
    I can speak at least a little bit about my field (computational chemistry). A lot of academic software is free and/or open source (like NWChem). These are installed by the cluster support for use by anyone. This is helpful because the software can be optimized beyond what most end users can do. Beyond that, a lot of academics run custom software or uncommon packages. By definition, many academics are doing something no one else has really done, so they are writing their own software and then running that on the clusters. There is one large commercial package that takes up a significant amount of time on many clusters -- VASP. But no idea the details of how that ends up on HPC systems :) My impression from running on lots of clusters is that the software installed is more by 'pull' (user request) than 'push' (cluster dictating what is used). Clusters have to be very accommodating of user software. If you are working in computational chemistry, I would be interested in hearing more details (if you are willing).
    - ablekh 6y ago
      I appreciate your feedback. My question above is not about the mechanics of deploying commercial scientific software (it certainly somewhat varies between fields and organizations, though common themes and methods are pretty standard). It is about the procurement processes within national labs ecosystem. That is, about governmental gating / filters "in front of" vendors' go-to-market strategy and processes (RFPs, pilots etc.). Re: more details - I'm not working in computational chemistry per se, but in the adjacent and closely related, as you understand, field of materials science and engineering. Will be happy to discuss my plans (within limits - currently very early and in stealth) through direct channels. You can connect with me on LinkedIn or shoot me an e-mail (see above).
      - lmeyerov 6y ago
        We do visual GPU graph tech close to core national lab missions (sec, fraud, misinfo, genetics, social, ...) so are in a similar boat. While I love the folks doing related work at PNNL (and am inspired!), I also recognize, done wrong, we can be existentially threatening to internal groups building related things. Instead of aggressively persuing contracts and spending effort getting into nasty politics, we let the users come to us: we are there when the internal tools groups rather do other stuff vs do the multi-year investment. We are now focusing a lot more on enabling researchers to find and try us on public cloud / the web -- this road takes literally years longer for reaching those teams, but these are government labs, so that's the default assumption to begin with. (Likewise, not the cornerstone of our revenue.) Years later, folks are starting to write RFPs using us. As a scientist, I love the community, and respect that we should assist it appropriately.

by ablekh 6y ago

philipkglass 6y ago

I used to work at Pacific Northwest National Laboratory. Their flagship computational chemistry application. NWChem, is developed mostly by their own employees. They also collaborate with researchers from other national labs and academia. Development started in the 1990s. When I was at the lab, it was free-as-in-beer but required onerous licensing agreements to get a copy of the source code. It has been open source since 2007. It has started using github to coordinate development in the last few years. http://www.nwchem-sw.org/index.php/Main_Page http://www.nwchem-sw.org/index.php/Main_Page https://github.com/nwchemgit/nwchem/ https://github.com/nwchemgit/nwchem/

ablekh 6y ago
I appreciate your comment and links (BTW, I'm slightly familiar with NWChem and similar software :-). Having said that, I'm not sure how your comment addresses my question. You are talking about internally-developed software transfer from the lab to external users, whereas my use case is delivering externally-developed commercial software to national labs' users, a value transfer in the opposite direction. Care to comment on this aspect, if you're familiar with relevant procurement processes?
- sseagull 6y ago
  I can speak at least a little bit about my field (computational chemistry). A lot of academic software is free and/or open source (like NWChem). These are installed by the cluster support for use by anyone. This is helpful because the software can be optimized beyond what most end users can do. Beyond that, a lot of academics run custom software or uncommon packages. By definition, many academics are doing something no one else has really done, so they are writing their own software and then running that on the clusters. There is one large commercial package that takes up a significant amount of time on many clusters -- VASP. But no idea the details of how that ends up on HPC systems :) My impression from running on lots of clusters is that the software installed is more by 'pull' (user request) than 'push' (cluster dictating what is used). Clusters have to be very accommodating of user software. If you are working in computational chemistry, I would be interested in hearing more details (if you are willing).
  - ablekh 6y ago
    I appreciate your feedback. My question above is not about the mechanics of deploying commercial scientific software (it certainly somewhat varies between fields and organizations, though common themes and methods are pretty standard). It is about the procurement processes within national labs ecosystem. That is, about governmental gating / filters "in front of" vendors' go-to-market strategy and processes (RFPs, pilots etc.). Re: more details - I'm not working in computational chemistry per se, but in the adjacent and closely related, as you understand, field of materials science and engineering. Will be happy to discuss my plans (within limits - currently very early and in stealth) through direct channels. You can connect with me on LinkedIn or shoot me an e-mail (see above).
    - lmeyerov 6y ago
      We do visual GPU graph tech close to core national lab missions (sec, fraud, misinfo, genetics, social, ...) so are in a similar boat. While I love the folks doing related work at PNNL (and am inspired!), I also recognize, done wrong, we can be existentially threatening to internal groups building related things. Instead of aggressively persuing contracts and spending effort getting into nasty politics, we let the users come to us: we are there when the internal tools groups rather do other stuff vs do the multi-year investment. We are now focusing a lot more on enabling researchers to find and try us on public cloud / the web -- this road takes literally years longer for reaching those teams, but these are government labs, so that's the default assumption to begin with. (Likewise, not the cornerstone of our revenue.) Years later, folks are starting to write RFPs using us. As a scientist, I love the community, and respect that we should assist it appropriately.