Skip to content

Conversation

@cw-tan
Copy link
Contributor

@cw-tan cw-tan commented Oct 29, 2025

Summary

numpy > 2 conflicts with some common dependencies of MLFFs such as matscipy that requires numpy < 2 (libAtoms/matscipy#267). Installing torch-sim from source and checking, I see

(torchsim-test) cw@LAPTOP-S97UGFBR:~/home/torch-sim$ pipdeptree -r -p numpy
numpy==2.3.4
├── pymatgen==2025.10.7 [requires: numpy>=1.25.0,<3]
├── contourpy==1.3.3 [requires: numpy>=1.25]
│   └── matplotlib==3.10.7 [requires: contourpy>=1.0.1]
│       ├── pymatgen==2025.10.7 [requires: matplotlib>=3.8]
│       ├── phonopy==2.43.5 [requires: matplotlib>=2.2.2]
│       └── ase==3.26.0 [requires: matplotlib>=3.3.4]
├── tables==3.10.2 [requires: numpy>=1.20.0]
│   └── torch-sim-atomistic==0.4.0 [requires: tables>=3.10.2]
├── h5py==3.15.1 [requires: numpy>=1.21.2]
│   ├── torch-sim-atomistic==0.4.0 [requires: h5py>=3.12.1]
│   └── phonopy==2.43.5 [requires: h5py>=3.0]
├── symfc==1.5.4 [requires: numpy]
│   └── phonopy==2.43.5 [requires: symfc>=1.5]
├── matplotlib==3.10.7 [requires: numpy>=1.23]
│   ├── pymatgen==2025.10.7 [requires: matplotlib>=3.8]
│   ├── phonopy==2.43.5 [requires: matplotlib>=2.2.2]
│   └── ase==3.26.0 [requires: matplotlib>=3.3.4]
├── vesin==0.3.8 [requires: numpy]
│   └── torch-sim-atomistic==0.4.0 [requires: vesin>=0.3.7,<0.4.0]
├── spglib==2.6.0 [requires: numpy>=1.20,<3]
│   ├── pymatgen==2025.10.7 [requires: spglib>=2.5]
│   ├── symfc==1.5.4 [requires: spglib]
│   │   └── phonopy==2.43.5 [requires: symfc>=1.5]
│   └── phonopy==2.43.5 [requires: spglib>=2.3]
├── pandas==2.3.3 [requires: numpy>=1.26.0]
│   └── pymatgen==2025.10.7 [requires: pandas>=2]
├── torch-sim-atomistic==0.4.0 [requires: numpy>=2]
├── scipy==1.16.3 [requires: numpy>=1.25.2,<2.6]
│   ├── pymatgen==2025.10.7 [requires: scipy>=1.13.0]
│   ├── symfc==1.5.4 [requires: scipy!=1.11.2,!=1.11.1,!=1.11.0]
│   │   └── phonopy==2.43.5 [requires: symfc>=1.5]
│   └── ase==3.26.0 [requires: scipy>=1.6.0]
├── numexpr==2.14.1 [requires: numpy>=1.23.0]
│   ├── tables==3.10.2 [requires: numexpr>=2.6.2]
│   │   └── torch-sim-atomistic==0.4.0 [requires: tables>=3.10.2]
│   └── blosc2==3.11.0 [requires: numexpr>=2.14.1]
│       └── tables==3.10.2 [requires: blosc2>=2.3.0]
│           └── torch-sim-atomistic==0.4.0 [requires: tables>=3.10.2]
├── blosc2==3.11.0 [requires: numpy>=1.26]
│   └── tables==3.10.2 [requires: blosc2>=2.3.0]
│       └── torch-sim-atomistic==0.4.0 [requires: tables>=3.10.2]
├── phonopy==2.43.5 [requires: numpy>=1.17.0]
├── monty==2025.3.3 [requires: numpy]
│   └── pymatgen==2025.10.7 [requires: monty>=2025.1.9]
└── ase==3.26.0 [requires: numpy>=1.19.5]

So there shouldn't be any core dependency of torch-sim that forces the numpy > 2 constraint. This PR

@cw-tan cw-tan force-pushed the numpy-dep branch 3 times, most recently from 5fe0929 to 525a9ab Compare October 29, 2025 04:10
@abhijeetgangan
Copy link
Collaborator

LGTM

@abhijeetgangan abhijeetgangan merged commit b21b32f into TorchSim:main Oct 29, 2025
139 checks passed
@cw-tan cw-tan deleted the numpy-dep branch October 31, 2025 03:54
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

Successfully merging this pull request may close these issues.

2 participants