f03ff5dcd9b09c807db6e76a2a821ff6602d26bf,qcengine/programs/torchani.py,TorchANIHarness,compute,#TorchANIHarness#Any#Any#,84

Before Change

        self.found(raise_error=True)
        if parse_version(self.get_version()) < parse_version("0.9"):
            raise ResourceError("QCEngine"s TorchANI wrapper requires version 0.9 or greater.")
        if parse_version(self.get_version()) >= parse_version("2.0"):
            raise ResourceError("QCEngine"s TorchANI adaptor requires lesser than version 2.0.")

        import torch
        import torchani
        import numpy as np

After Change

        // Build model
        method = input_data.model.method
        model = self.get_model(method)

        // Build species
        species = input_data.molecule.symbols

Instances