getNeighborPairs error about nnpops HOT 5 CLOSED

I think the problem might be torch 1.12, for some reason the NNPOps still seems to only support 1.11 . My code sadly only works with 1.12. Would it be possible to change that in environment.yml ?

channels:
  - conda-forge
dependencies:
  - cmake >=3.20
  - cudatoolkit 11.2.2
  - gxx_linux-64 10.3.0
  - make
  - mdtraj
  - nvcc_linux-64 11.2
  - torchani 2.2.2
  - pytest
  - python 3.10.*
  - pytorch-gpu 1.11.0
  - sysroot_linux-64 2.17

from nnpops.

I cannot reproduce this. NNPOps should work with 1.12 now, though.

from nnpops.

I have actually been cursed with this.
I have found that manually loading the .so in getNeighborPairs.py fixes it:

from torch import  ops
import site
ops.load_library(site.getsitepackages()[-1]+"/NNPOps/libNNPOpsPyTorch.so")

It is strange, because while I observe the behavior described by @davkovacs, running pytest works. Pytest is able to load and call getNeighborPairs during the tests, but I cannot do so from a python script such as this one:

import torch as pt
import numpy as np
import pytest
from NNPOps.neighbors import getNeighborPairs

device = 'cuda:0'
dtype = pt.float32
num_atoms = 100
# Generate random positions
positions = 10 * pt.randn((num_atoms, 3), device=device, dtype=dtype)
cutoff = float(5.0)
num_neighbors = num_atoms*num_atoms
neighbors, deltas, distances = getNeighborPairs(positions, cutoff=cutoff, max_num_neighbors=num_neighbors)

I have no idea of what causes this or how to reproduce it.

from nnpops.

I think we just need to move the code to load the library?

It gets repeated in SymmetryFunction.py, CFConv.py, and BatchedNN.py. It doesn't appear in getNeighborPairs.py, so the library doesn't get loaded in that case. How about loading the library once, in the top level __init__.py?

from nnpops.

Ohhh so this is why the tests run, they must import one of those.

How about loading the library once, in the top level init.py?

I do not know what the standard knowledge is on this, but that seems sensible. Let me test and I will PR.

from nnpops.