Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Add nix and conda packages #320

Open
12 tasks
knc6 opened this issue Mar 29, 2024 · 2 comments
Open
12 tasks

Add nix and conda packages #320

knc6 opened this issue Mar 29, 2024 · 2 comments

Comments

@knc6
Copy link
Collaborator

knc6 commented Mar 29, 2024

Add nix packages here

Most of these packages have conda

  • jarvis-tools
  • alignn
  • quantum-espresso
  • gpaw
  • atomvision
  • chemnlp
  • tb3py
  • atomqc
  • jarvis_leaderboard
  • qmcpack
  • kgcnn
  • elemnet

and others.

For complete list grep "software_used" jarvis_leaderboard/contributions/*/metadata.json

@knc6 knc6 changed the title Add nix packages Add nix and conda packages Mar 29, 2024
@john-bonini
Copy link

I checked the status of the packages on this list which are not developed at nist:

Nixpkgs already has quantum-espresso and gpaw.

The NixOS-QChem overlay has qmcpack.

kgcnn is in pypi, so maybe we could get away with using poetry2nix, but that should be tested.

elemnet only has a requirements.txt so probably needs to be packaged.

@john-bonini
Copy link

While I'm at it I hacked together this one-liner: grep "software_used" jarvis_leaderboard/contributions/*/metadata.json | sed -E 's|.*"([^"]*)"[^"]*$|\1|' | sed "s|,\s*|\n|g" | sort | uniq | sed -E "s|(.*)|- [ ] \1|", which outputs the list below (where I've manually started checking things off):

  • abinit
  • [-] abipy*
  • [-] aflow*
  • [-] alignn*
  • allegro (too many things are called this)
  • atomman
  • cdvae
  • ChatGPT_May24_version
  • ev.x (assuming it is in quantum-espresso package)
  • gromacs
  • [-] iprPy*
  • [-] jarvis-tools*
  • [-] jarvis-tools==2022.9.16*
  • [-] kgcnn*
  • lammps
  • LAMMPS
  • [-] m3gnet*
  • [-] matminer*
  • matplotlib
  • nexus (too many things are called this)
  • numpy
  • [-] oqmd*
  • periodictable
  • plumed
  • pymatgen
  • [-] py-xgboost-gpu*
  • qmc-fit† (assuming it is in qmcpack)
  • qmcpack†
  • qmcpack v.3.14.0 (I see overlay has 3.12.0, 3.16.0, 3.17.1 with minimal changes so likely easy)
  • quantum espresso
  • quantum espresso v.7.0†
  • scipy
  • tensorflow
  • ThreeBodyTB.jl‡
  • torch
  • [-] torch-cluster*
  • [-] torch-geometric*
  • [-] torch-scatter*
  • [-] torch-sparse*
  • VASP 6.0

Above I've done the following:
† indicates that nix derivations are in NixOS-QChem overlay.
‡ is for a julia package which should be able to be installed with julia.withPackages in a nix derivation.

  • [-] package* indicates that package is on pypi so something like poetry2nix may work.1

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

2 participants