nnpops v0.4

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[conda-forge-webservices]

Hi! This is the friendly automated conda-forge-linting service.

I just wanted to let you know that I linted all conda-recipes in your PR (recipe) and found it was in an excellent condition.

[mikemhenry]

@raimis I've got a failure here, is the tolerance too tight or is there an issue perhaps?

=================================== FAILURES ===================================
__________________ test_compare_waterbox_pbc_with_native[cpu] __________________

deviceString = 'cpu'
        from NNPOps import OptimizedTorchANI
    
        device = torch.device(deviceString)
    
        mol = mdtraj.load(os.path.join(molecules, 'water.pdb'))
        atomicNumbers = torch.tensor([[atom.element.atomic_number for atom in mol.top.atoms]], device=device)
        atomicPositions = torch.tensor(mol.xyz * 10, dtype=torch.float32, requires_grad=True, device=device)
        cell = mol.unitcell_vectors[0]
        cell = torch.tensor(cell, dtype=torch.float32, device=device)*10.0
        pbc = torch.tensor([True, True, True], dtype=torch.bool, device=device)
    
        nnp = torchani.models.ANI2x(periodic_table_index=True).to(device)
        energy_ref = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies
        energy_ref.backward()
        grad_ref = atomicPositions.grad.clone()
    
        nnp = OptimizedTorchANI(nnp, atomicNumbers).to(device)
        energy = nnp((atomicNumbers, atomicPositions), cell=cell, pbc=pbc).energies
        atomicPositions.grad.zero_()
        energy.backward()
        grad = atomicPositions.grad.clone()
    
        energy_error = torch.abs((energy - energy_ref)/energy_ref)
        grad_error = torch.max(torch.abs((grad - grad_ref)/grad_ref))
    
        assert energy_error < 5e-7
>       assert grad_error < 7e-3
E       assert tensor(0.0074) < 0.007

../src/pytorch/TestOptimizedTorchANI.py:100: AssertionError

[raimis]

@conda-forge-admin please rerender

[github-actions]

Hi! This is the friendly automated conda-forge-webservice.

I tried to rerender for you, but it looks like there was nothing to do.

This message was generated by GitHub actions workflow run https://github.com/conda-forge/nnpops-feedstock/actions/runs/4345750966.

[raimis]

@mikemhenry @h-vetinari could you review?

[mikemhenry]

LGTM! Thanks for the patch and the note when to remove it :)