lab-cosmo / sphericart

Multi-language library for the calculation of spherical harmonics in Cartesian coordinates
https://sphericart.readthedocs.io/en/latest/
MIT License
64 stars 11 forks source link

Improvements to installation docs #116

Open sirmarcel opened 3 months ago

sirmarcel commented 3 months ago

Hi there, I've just gone through the process of installing sphericart with CUDA for the first time and I'd suggest some minor improvements to the related docs:

Additionally, the docs on building the C++ code could benefit from:

Overall, it'd be a good idea to make it possible to build for non-present GPUs, but this can't be accomplished by slightly polishing the docs. :)

nickjbrowning commented 3 months ago

Hello,

Many thanks for reporting this and providing your observations.

It's usually recommended to build software on the compute nodes, rather than the login nodes, at least this is what we recommend at CSCS. I will however investigate adding in a CMake variable where you can set the gencode and archcode manually, so you can choose that sphericart is built for a given architecture (or potentially a list of).

I'll create a PR tomorrow that addresses the above as well as the RAM issue (and modify the necessary documentation accordingly!)

sirmarcel commented 3 months ago

Thank you! Very impressed with the responsiveness here :)

ceriottm commented 2 weeks ago

Hello! @nickjbrowning did this PR actually happen? Can we close this issue?