Python2 Inference Support (#171)

azure/python2.yml

+queue:
+  name: Hosted Ubuntu 1604
+  timeoutInMinutes: 30
+
+trigger:
+  batch: true
+  branches:
+    include:
+    - master
+
+variables:
+  python.version: '2.7'
+
+
+steps:
+
+- task: UsePythonVersion@0
+  displayName: 'Use Python $(python.version)'
+  inputs:
+    versionSpec: '$(python.version)'
+
+- script: 'azure/install_dependencies.sh && pip install .'
+  displayName: 'Install dependencies'
+
+- script: 'python2 examples/energy_force.py'
+  displayName: Energy and Force Example
+
+- script: 'python2 examples/ase_interface.py'
+  displayName: ASE Interface Example

examples/ase_interface.py

@@ -16,6 +16,7 @@ calculator.
 
 ###############################################################################
 # To begin with, let's first import the modules we will use:
+from __future__ import print_function
 from ase.lattice.cubic import Diamond
 from ase.md.langevin import Langevin
 from ase.optimize import BFGS

examples/energy_force.py

@@ -9,6 +9,7 @@ TorchANI and can be used directly.
 
 ###############################################################################
 # To begin with, let's first import the modules we will use:
+from __future__ import print_function
 import torch
 import torchani
 

torchani/__init__.py

@@ -27,12 +27,14 @@ at :attr:`torchani.ignite`, and more at :attr:`torchani.utils`.
 from .utils import EnergyShifter
 from .nn import ANIModel, Ensemble
 from .aev import AEVComputer
-from . import ignite
 from . import utils
 from . import neurochem
-from . import data
 from . import models
 from pkg_resources import get_distribution, DistributionNotFound
+import sys
+if sys.version_info[0] > 2:
+    from . import ignite
+    from . import data
 
 try:
     __version__ = get_distribution(__name__).version

torchani/_six.py

+import math
+
+
+if not hasattr(math, 'inf'):
+    math.inf = float('inf')

torchani/aev.py

 import torch
 import itertools
+from . import _six  # noqa:F401
 import math
 from . import utils
 

torchani/ase.py

@@ -5,6 +5,7 @@
     https://wiki.fysik.dtu.dk/ase
 """
 
+from __future__ import absolute_import
 import math
 import torch
 import ase.neighborlist
@@ -60,7 +61,7 @@ class NeighborList:
                                  dtype=coordinates.dtype)
             cell = torch.tensor(self.cell, device=coordinates.device,
                                 dtype=coordinates.dtype)
-            D += shift @ cell
+            D += torch.mm(shift, cell)
             d = D.norm(2, -1)
             neighbor_species1 = []
             neighbor_distances1 = []

torchani/ignite.py

 # -*- coding: utf-8 -*-
 """Helpers for working with ignite."""
-
+from __future__ import absolute_import
 import torch
 from . import utils
 from torch.nn.modules.loss import _Loss
-from ignite.metrics.metric import Metric
-from ignite.metrics import RootMeanSquaredError
+from ignite.metrics import Metric, RootMeanSquaredError
 from ignite.contrib.metrics.regression import MaximumAbsoluteError
 
 

torchani/neurochem/_six.py

+import collections
+
+
+if not hasattr(collections, 'abc'):
+    collections.abc = collections