NERSC Software Package

[shahzebsiddiqui]

Currently spack does not support the following packages, all of these packages are installed outside of Spack at Cori, we would like to get support for these packages if possible.

• cpmd https://www.lcrc.anl.gov/for-users/software/available-software/cpmd/
• ComputeCPP https://github.com/codeplaysoftware/computecpp-sdk need to confirm link
• ds9 https://sites.google.com/cfa.harvard.edu/saoimageds9
• grace https://launchpad.net/grace-plotting-tool
• GrADS (New Package: GrADS #17476)
• heasoft https://heasarc.gsfc.nasa.gov/docs/software/heasoft/
• JasPer https://www.ece.uvic.ca/~frodo/jasper/
• idl (New package: IDL #17451)
• nsight compute https://developer.nvidia.com/nsight-compute
• nsight systems https://developer.nvidia.com/nsight-systems
• molpro https://www.molpro.net/
• qchem https://www.q-chem.com/
• Vasp (vasp: New package. #15187)
• xcrysden http://www.xcrysden.org/
• wein2k http://susi.theochem.tuwien.ac.at/
• totalview https://totalview.io/products/totalview
• tensorrt https://developer.nvidia.com/tensorrt
• pytorch https://pytorch.org/
• xalt https://xalt.readthedocs.io/en/latest/

[Sinan81]

pytorch is already available: see spack info py-torch

Also, looking at cuda installation prefix, I am seeing quite a few nsight related folders there.

[alalazo]

@shahzebsiddiqui Added a few labels and marked pytorch as done. Also PRs are welcome! 🙂

[shahzebsiddiqui]

Yea please feel free to check off any software that is already covered. I hope to contribute back to Spack soon

[becker33]

@nicholas-sly I think you know of someone working on a package for totalview, is that correct?

[nicholas-sly]

I have an initial version of the package file. I'll try to shore it up on Monday and create a PR. Another member of my team, @francinelapid, was working on an IDL package. I'll inquire with them on the state of it as well.

[adamjstewart]

There's definitely some folks at ANL who would like to see molpro/qchem/vasp packaged.

I think @svenevs had some interest in tensorrt

[shahzebsiddiqui]

adding xalt to Spack, I have a project to setup Xalt for Cori, we have ALTD and this is available with spack. It would be nice to have this installed via spack.

[fcannini]

@shahzebsiddiqui I have a WIP recipe for xcrysden here: develop...fcannini:new/xcrysden

Everybody please feel free to test and give feedback.

[ikitayama]

Is Nsight going planned to be packaged?

[ikitayama]

Not only for Cori though.

[mikelhermiz]

Working on adding xcrysden package

[brandongc]

Is this issue still relevant? From the NERSC side Cori doesn't even exist any more.

There are now packages for:

• cpmd
• grace
• heasoft
• nsight-systems

ComputeCPP - I don't think this is relevant any more. The project is read only and Codeplay dev work for SYCL support is now in LLVM

Would it make more sense to close this issue in favor 1 issue per potential package?

[shahzebsiddiqui]

i am fine with closing the issue, since its just a collection of several packages that can be addressed in their own issues. Though it would be good to create those issues first before closing this one.