Reformat the BuiltinModels and Builtins API to make them simpler and clearer (#252)

.gitignore

@@ -25,4 +25,6 @@ benchmark_xyz
 datacache
 dist
 *.pckl
-
+# No vim swap files
+*.swp
+*.swo

tests/test_aev.py

@@ -19,8 +19,8 @@ tolerance = 1e-5
 class TestAEV(unittest.TestCase):
 
     def setUp(self):
-        builtins = torchani.neurochem.Builtins()
-        self.aev_computer = builtins.aev_computer
+        ani1x = torchani.models.ANI1x()
+        self.aev_computer = ani1x.aev_computer
         self.radial_length = self.aev_computer.radial_length
         self.debug = False
 
@@ -177,10 +177,9 @@ class TestAEV(unittest.TestCase):
 
 
 class TestPBCSeeEachOther(unittest.TestCase):
-
     def setUp(self):
-        self.builtin = torchani.neurochem.Builtins()
-        self.aev_computer = self.builtin.aev_computer.to(torch.double)
+        self.ani1x = torchani.models.ANI1x()
+        self.aev_computer = self.ani1x.aev_computer.to(torch.double)
 
     def testTranslationalInvariancePBC(self):
         coordinates = torch.tensor(
@@ -293,8 +292,8 @@ class TestAEVOnBoundary(unittest.TestCase):
         self.pbc = torch.ones(3, dtype=torch.uint8)
         self.v1, self.v2, self.v3 = self.cell
         self.center_coordinates = self.coordinates + 0.5 * (self.v1 + self.v2 + self.v3)
-        builtin = torchani.neurochem.Builtins()
-        self.aev_computer = builtin.aev_computer.to(torch.double)
+        ani1x = torchani.models.ANI1x()
+        self.aev_computer = ani1x.aev_computer.to(torch.double)
         _, self.aev = self.aev_computer((self.species, self.center_coordinates, self.cell, self.pbc))
 
     def assertInCell(self, coordinates):
@@ -325,8 +324,8 @@ class TestAEVOnBoundary(unittest.TestCase):
 class TestAEVOnBenzenePBC(unittest.TestCase):
 
     def setUp(self):
-        builtins = torchani.neurochem.Builtins()
-        self.aev_computer = builtins.aev_computer
+        ani1x = torchani.models.ANI1x()
+        self.aev_computer = ani1x.aev_computer
         filename = os.path.join(path, '../tools/generate-unit-test-expect/others/Benzene.cif')
         benzene = ase.io.read(filename)
         self.cell = torch.tensor(benzene.get_cell(complete=True)).float()

tests/test_data.py

@@ -8,9 +8,9 @@ path = os.path.dirname(os.path.realpath(__file__))
 dataset_path = os.path.join(path, '../dataset/ani1-up_to_gdb4')
 dataset_path2 = os.path.join(path, '../dataset/ani1-up_to_gdb4/ani_gdb_s01.h5')
 batch_size = 256
-builtins = torchani.neurochem.Builtins()
-consts = builtins.consts
-aev_computer = builtins.aev_computer
+ani1x = torchani.models.ANI1x()
+consts = ani1x.consts
+aev_computer = ani1x.aev_computer
 
 
 class TestData(unittest.TestCase):

tests/test_energies.py

@@ -14,11 +14,11 @@ class TestEnergies(unittest.TestCase):
 
     def setUp(self):
         self.tolerance = 5e-5
-        builtins = torchani.neurochem.Builtins()
-        self.aev_computer = builtins.aev_computer
-        nnp = builtins.models[0]
-        shift_energy = builtins.energy_shifter
-        self.model = torch.nn.Sequential(self.aev_computer, nnp, shift_energy)
+        ani1x = torchani.models.ANI1x()
+        aev_computer = ani1x.aev_computer
+        nnp = ani1x.neural_networks[0]
+        shift_energy = ani1x.energy_shifter
+        self.model = torch.nn.Sequential(aev_computer, nnp, shift_energy)
 
     def random_skip(self):
         return False

tests/test_ensemble.py

@@ -15,17 +15,17 @@ class TestEnsemble(unittest.TestCase):
         self.conformations = 20
 
     def _test_molecule(self, coordinates, species):
-        builtins = torchani.neurochem.Builtins()
+        ani1x = torchani.models.ANI1x()
         coordinates.requires_grad_(True)
-        aev = builtins.aev_computer
-        ensemble = builtins.models
-        models = [torch.nn.Sequential(aev, m) for m in ensemble]
-        ensemble = torch.nn.Sequential(aev, ensemble)
+        aev = ani1x.aev_computer
+        model_iterator = ani1x.neural_networks
+        model_list = [torch.nn.Sequential(aev, m) for m in model_iterator]
+        ensemble = torch.nn.Sequential(aev, model_iterator)
 
         _, energy1 = ensemble((species, coordinates))
         force1 = torch.autograd.grad(energy1.sum(), coordinates)[0]
-        energy2 = [m((species, coordinates))[1] for m in models]
-        energy2 = sum(energy2) / len(models)
+        energy2 = [m((species, coordinates))[1] for m in model_list]
+        energy2 = sum(energy2) / len(model_list)
         force2 = torch.autograd.grad(energy2.sum(), coordinates)[0]
         energy_diff = (energy1 - energy2).abs().max().item()
         force_diff = (force1 - force2).abs().max().item()

tests/test_forces.py

@@ -12,9 +12,9 @@ class TestForce(unittest.TestCase):
 
     def setUp(self):
         self.tolerance = 1e-5
-        builtins = torchani.neurochem.Builtins()
-        self.aev_computer = builtins.aev_computer
-        nnp = builtins.models[0]
+        ani1x = torchani.models.ANI1x()
+        self.aev_computer = ani1x.aev_computer
+        nnp = ani1x.neural_networks[0]
         self.model = torch.nn.Sequential(self.aev_computer, nnp)
 
     def random_skip(self):

tests/test_ignite.py

@@ -16,12 +16,12 @@ threshold = 1e-5
 class TestIgnite(unittest.TestCase):
 
     def testIgnite(self):
-        builtins = torchani.neurochem.Builtins()
-        aev_computer = builtins.aev_computer
-        nnp = copy.deepcopy(builtins.models[0])
-        shift_energy = builtins.energy_shifter
+        ani1x = torchani.models.ANI1x()
+        aev_computer = ani1x.aev_computer
+        nnp = copy.deepcopy(ani1x.neural_networks[0])
+        shift_energy = ani1x.energy_shifter
         ds = torchani.data.BatchedANIDataset(
-            path, builtins.consts.species_to_tensor, batchsize,
+            path, ani1x.consts.species_to_tensor, batchsize,
             transform=[shift_energy.subtract_from_dataset],
             device=aev_computer.EtaR.device)
         ds = torch.utils.data.Subset(ds, [0])

tests/test_structure_optim.py

@@ -14,10 +14,10 @@ class TestStructureOptimization(unittest.TestCase):
 
     def setUp(self):
         self.tolerance = 1e-6
-        self.builtin = torchani.neurochem.Builtins()
+        self.ani1x = torchani.models.ANI1x()
         self.calculator = torchani.ase.Calculator(
-            self.builtin.species, self.builtin.aev_computer,
-            self.builtin.models[0], self.builtin.energy_shifter)
+            self.ani1x.species, self.ani1x.aev_computer,
+            self.ani1x.neural_networks[0], self.ani1x.energy_shifter)
 
     def testRMSE(self):
         datafile = os.path.join(path, 'test_data/NeuroChemOptimized/all')

tools/inference-benchmark.py

@@ -18,11 +18,11 @@ parser = parser.parse_args()
 
 # set up benchmark
 device = torch.device(parser.device)
-builtins = torchani.neurochem.Builtins()
+ani1x = torchani.models.ANI1x()
 nnp = torch.nn.Sequential(
-    builtins.aev_computer,
-    builtins.models[0],
-    builtins.energy_shifter
+    ani1x.aev_computer,
+    ani1x.neural_networks[0],
+    ani1x.energy_shifter
 ).to(device)
 
 
@@ -54,8 +54,8 @@ class XYZ:
                 atom_count -= 1
                 if atom_count == 0:
                     state = 'ready'
-                    species = builtins.consts.species_to_tensor(species) \
-                                      .to(device)
+                    species = ani1x.consts.species_to_tensor(species) \
+                        .to(device)
                     coordinates = torch.tensor(coordinates, device=device)
                     self.mols.append((species, coordinates))
                     coordinates = []

tools/neurochem-test.py

@@ -6,7 +6,7 @@ import pickle
 import argparse
 
 
-builtins = torchani.neurochem.Builtins()
+ani1x = torchani.models.ANI1x()
 
 # parse command line arguments
 parser = argparse.ArgumentParser()
@@ -22,13 +22,13 @@ parser.add_argument('--batch_size',
                     default=1024, type=int)
 parser.add_argument('--const_file',
                     help='File storing constants',
-                    default=builtins.const_file)
+                    default=ani1x.const_file)
 parser.add_argument('--sae_file',
                     help='File storing self atomic energies',
-                    default=builtins.sae_file)
+                    default=ani1x.sae_file)
 parser.add_argument('--network_dir',
                     help='Directory or prefix of directories storing networks',
-                    default=builtins.ensemble_prefix + '0/networks')
+                    default=ani1x.ensemble_prefix + '0/networks')
 parser.add_argument('--compare_with',
                     help='The TorchANI model to compare with', default=None)
 parser = parser.parse_args()

tools/training-benchmark-with-aevcache.py

@@ -16,10 +16,10 @@ parser = parser.parse_args()
 
 # set up benchmark
 device = torch.device(parser.device)
-builtins = torchani.neurochem.Builtins()
-consts = builtins.consts
-aev_computer = builtins.aev_computer
-shift_energy = builtins.energy_shifter
+ani1x = torchani.models.ANI1x()
+consts = ani1x.consts
+aev_computer = ani1x.aev_computer
+shift_energy = ani1x.energy_shifter
 
 
 def atomic():

tools/training-benchmark.py

@@ -20,10 +20,10 @@ parser = parser.parse_args()
 
 # set up benchmark
 device = torch.device(parser.device)
-builtins = torchani.neurochem.Builtins()
-consts = builtins.consts
-aev_computer = builtins.aev_computer
-shift_energy = builtins.energy_shifter
+ani1x = torchani.models.ANI1x()
+consts = ani1x.consts
+aev_computer = ani1x.aev_computer
+shift_energy = ani1x.energy_shifter
 
 
 def atomic():

torchani/data/__init__.py

@@ -6,7 +6,7 @@ from os.path import join, isfile, isdir
 import os
 from ._pyanitools import anidataloader
 import torch
-from .. import utils, neurochem, aev
+from .. import utils, neurochem, aev, models
 import pickle
 import numpy as np
 from scipy.sparse import bsr_matrix
@@ -414,7 +414,7 @@ class SparseAEVCacheLoader(AEVCacheLoader):
         return encoded_species, encoded_aev
 
 
-builtin = neurochem.Builtins()
+ani1x = models.ANI1x()
 
 
 def create_aev_cache(dataset, aev_computer, output, progress_bar=True, encoder=lambda *x: x):
@@ -471,16 +471,16 @@ def _cache_aev(output, dataset_path, batchsize, device, constfile,
 
 
 def cache_aev(output, dataset_path, batchsize, device=default_device,
-              constfile=builtin.const_file, subtract_sae=False,
-              sae_file=builtin.sae_file, enable_tqdm=True, **kwargs):
+              constfile=ani1x.const_file, subtract_sae=False,
+              sae_file=ani1x.sae_file, enable_tqdm=True, **kwargs):
     _cache_aev(output, dataset_path, batchsize, device, constfile,
                subtract_sae, sae_file, enable_tqdm, AEVCacheLoader.encode_aev,
                **kwargs)
 
 
 def cache_sparse_aev(output, dataset_path, batchsize, device=default_device,
-                     constfile=builtin.const_file, subtract_sae=False,
-                     sae_file=builtin.sae_file, enable_tqdm=True, **kwargs):
+                     constfile=ani1x.const_file, subtract_sae=False,
+                     sae_file=ani1x.sae_file, enable_tqdm=True, **kwargs):
     _cache_aev(output, dataset_path, batchsize, device, constfile,
                subtract_sae, sae_file, enable_tqdm,
                SparseAEVCacheLoader.encode_aev, **kwargs)

torchani/data/cache_aev.py

@@ -5,7 +5,7 @@ computed aevs. Use the ``-h`` option for help.
 """
 
 import torch
-from . import cache_aev, cache_sparse_aev, builtin, default_device
+from . import cache_aev, cache_sparse_aev, ani1x, default_device
 
 
 if __name__ == '__main__':
@@ -19,7 +19,7 @@ if __name__ == '__main__':
     parser.add_argument('batchsize', help='batch size', type=int)
     parser.add_argument('--constfile',
                         help='Path of the constant file `.params`',
-                        default=builtin.const_file)
+                        default=ani1x.const_file)
     parser.add_argument('--properties', nargs='+',
                         help='Output properties to load.`',
                         default=['energies'])
@@ -35,7 +35,7 @@ if __name__ == '__main__':
                         help='Whether to subtrace self atomic energies',
                         default=None, action='store_true')
     parser.add_argument('--sae-file', help='Path to SAE file',
-                        default=builtin.sae_file)
+                        default=ani1x.sae_file)
     parser = parser.parse_args()
 
     cache_aev(parser.output, parser.dataset, parser.batchsize, parser.device,

torchani/models.py

 # -*- coding: utf-8 -*-
 """The ANI model zoo that stores public ANI models.
 
-Currently the model zoo has two models: ANI-1x and ANI-1ccx. The corresponding
-classes of these two models are :class:`ANI1x` and :class:`ANI1ccx`. These
-classes share the same API. To use the builtin models, you simply need to
-create an object of its corresponding class. These classes are subclasses of
-:class:`torch.nn.Module`, and could be used directly. Below is an example of
-how to use these models:
+Currently the model zoo has two models: ANI-1x and ANI-1ccx. The classes
+of these two models are :class:`ANI1x` and :class:`ANI1ccx`,
+these are subclasses of :class:`torch.nn.Module`.
+To use the models just instantiate them and either
+directly calculate energies or get an ASE calculator. For example:
 
 .. code:: python
-
-    model = torchani.models.ANI1x()
+    ani1x = torchani.models.ANI1x()
     # compute energy using ANI-1x model ensemble
-    _, energies = model((species, coordinates))
-    model.ase()  # get ASE Calculator using this ensemble
+    _, energies = ani1x((species, coordinates))
+    ani1x.ase()  # get ASE Calculator using this ensemble
     # convert atom species from string to long tensor
-    model.species_to_tensor('CHHHH')
+    ani1x.species_to_tensor('CHHHH')
 
-    model0 = model[0]  # get the first model in the ensemble
+    model0 = ani1x[0]  # get the first model in the ensemble
     # compute energy using the first model in the ANI-1x model ensemble
     _, energies = model0((species, coordinates))
     model0.ase()  # get ASE Calculator using this model
     # convert atom species from string to long tensor
     model0.species_to_tensor('CHHHH')
+
+Note that the class BuiltinModels can be accessed but it is deprecated and
+shouldn't be used anymore.
 """
 
 import torch
+import warnings
+from pkg_resources import resource_filename
 from . import neurochem
+from .aev import AEVComputer
 
 
+# Future: Delete BuiltinModels in a future release, it is DEPRECATED
 class BuiltinModels(torch.nn.Module):
+    """BuiltinModels class.
+
+    .. warning::
+        This class is part of an old API. It is DEPRECATED and may be deleted in a
+        future version. It shouldn't be used.
+    """
 
     def __init__(self, builtin_class):
+        warnings.warn(
+            "BuiltinsModels is deprecated and will be deleted in"
+            "the future; use torchani.models.BuiltinNet()", DeprecationWarning)
         super(BuiltinModels, self).__init__()
         self.builtins = builtin_class()
         self.aev_computer = self.builtins.aev_computer
@@ -44,6 +58,110 @@ class BuiltinModels(torch.nn.Module):
         return self.energy_shifter(species_energies)
 
     def __getitem__(self, index):
+        ret = torch.nn.Sequential(self.aev_computer,
+                                  self.neural_networks[index],
+                                  self.energy_shifter)
+
+        def ase(**kwargs):
+            from . import ase
+            return ase.Calculator(self.builtins.species, self.aev_computer,
+                                  self.neural_networks[index],
+                                  self.energy_shifter, **kwargs)
+
+        ret.ase = ase
+        ret.species_to_tensor = self.builtins.consts.species_to_tensor
+        return ret
+
+    def __len__(self):
+        return len(self.neural_networks)
+
+    def ase(self, **kwargs):
+        """Get an ASE Calculator using this model"""
+        from . import ase
+        return ase.Calculator(self.builtins.species, self.aev_computer,
+                              self.neural_networks, self.energy_shifter,
+                              **kwargs)
+
+    def species_to_tensor(self, *args, **kwargs):
+        """Convert species from strings to tensor.
+
+        See also :method:`torchani.neurochem.Constant.species_to_tensor`"""
+        return self.builtins.consts.species_to_tensor(*args, **kwargs) \
+            .to(self.aev_computer.ShfR.device)
+
+
+class BuiltinNet(torch.nn.Module):
+    """Private template for the builtin ANI ensemble models.
+
+    All ANI ensemble models form the ANI models zoo should inherit from this class.
+    This class is a torch module that sequentially calculates
+    AEVs, then energies from a torchani.Ensemble and then uses EnergyShifter
+    to shift those energies. It is essentially a sequential
+    'AEVComputer -> Ensemble -> EnergyShifter'.
+
+    .. note::
+        This class is for internal use only, avoid using it, use ANI1x, ANI1ccx,
+        etc instead. Don't confuse this class with torchani.Ensemble, which
+        is only a container for many ANIModel instances and shouldn't be used
+        directly for calculations.
+
+    Attributes:
+        const_file (:class:`str`): Path to the file with the builtin constants.
+        sae_file (:class:`str`): Path to the file with the Self Atomic Energies.
+        ensemble_prefix (:class:`str`): Prefix of directories.
+        ensemble_size (:class:`int`): Number of models in the ensemble.
+        energy_shifter (:class:`torchani.EnergyShifter`): Energy shifter with
+            builtin Self Atomic Energies.
+        aev_computer (:class:`torchani.AEVComputer`): AEV computer with
+            builtin constants
+        neural_networks (:class:`torchani.Ensemble`): Ensemble of ANIModel networks
+    """
+
+    def __init__(self, parent_name, const_file_path, sae_file_path,
+                 ensemble_size, ensemble_prefix_path):
+        super(BuiltinNet, self).__init__()
+
+        self.const_file = resource_filename(parent_name, const_file_path)
+        self.sae_file = resource_filename(parent_name, sae_file_path)
+        self.ensemble_prefix = resource_filename(parent_name,
+                                                 ensemble_prefix_path)
+
+        self.ensemble_size = ensemble_size
+        self.consts = neurochem.Constants(self.const_file)
+        self.species = self.consts.species
+        self.aev_computer = AEVComputer(**self.consts)
+        self.energy_shifter = neurochem.load_sae(self.sae_file)
+        self.neural_networks = neurochem.load_model_ensemble(
+            self.species, self.ensemble_prefix, self.ensemble_size)
+
+    def forward(self, species_coordinates):
+        """Calculates predicted properties for minibatch of configurations
+
+        Args:
+            species_coordinates: minibatch of configurations
+
+        Returns:
+            species_energies: energies for the given configurations
+        """
+        species_aevs = self.aev_computer(species_coordinates)
+        species_energies = self.neural_networks(species_aevs)
+        return self.energy_shifter(species_energies)
+
+    def __getitem__(self, index):
+        """Get a single 'AEVComputer -> ANIModel -> EnergyShifter' sequential model
+
+        Indexing allows access to a single model inside the ensemble
+        that can be used directly for calculations. The model consists
+        of a sequence AEVComputer -> ANIModel -> EnergyShifter
+        and can return an ase calculator and convert species to tensor.
+
+        Args:
+            index (:class:`int`): Index of the model
+
+        Returns:
+            ret: (:class:`torch.nn.Sequential`): Sequential model ready for
+                calculations
+        """
         ret = torch.nn.Sequential(
             self.aev_computer,
             self.neural_networks[index],
@@ -51,38 +169,62 @@ class BuiltinModels(torch.nn.Module):
         )
 
         def ase(**kwargs):
+            """Attach an ase calculator """
             from . import ase
-            return ase.Calculator(self.builtins.species,
+            return ase.Calculator(self.species,
                                   self.aev_computer,
                                   self.neural_networks[index],
                                   self.energy_shifter,
                                   **kwargs)
 
         ret.ase = ase
-        ret.species_to_tensor = self.builtins.consts.species_to_tensor
+        ret.species_to_tensor = self.consts.species_to_tensor
         return ret
 
     def __len__(self):
+        """Get the number of networks in the ensemble
+
+        Returns:
+            length (:class:`int`): Number of networks in the ensemble
+        """
         return len(self.neural_networks)
 
     def ase(self, **kwargs):
-        """Get an ASE Calculator using this model"""
+        """Get an ASE Calculator using this ANI model ensemble
+
+        Arguments:
+            kwargs: ase.Calculator kwargs
+
+        Returns:
+            calculator (:class:`int`): A calculator to be used with ASE
+        """
         from . import ase
-        return ase.Calculator(self.builtins.species, self.aev_computer,
+        return ase.Calculator(self.species, self.aev_computer,
                               self.neural_networks, self.energy_shifter,
                               **kwargs)
 
     def species_to_tensor(self, *args, **kwargs):
         """Convert species from strings to tensor.
 
-        See also :method:`torchani.neurochem.Constant.species_to_tensor`"""
-        return self.builtins.consts.species_to_tensor(*args, **kwargs) \
+        See also :method:`torchani.neurochem.Constant.species_to_tensor`
+
+        Arguments:
+            species (:class:`str`): A string of chemical symbols
+
+        Returns:
+            tensor (:class:`torch.Tensor`): A 1D tensor of integers
+        """
+        return self.consts.species_to_tensor(*args, **kwargs) \
             .to(self.aev_computer.ShfR.device)
 
 
-class ANI1x(BuiltinModels):
-    """The ANI-1x model as in `ani-1x_8x on GitHub`_ and
-    `Active Learning Paper`_.
+class ANI1x(BuiltinNet):
+    """The ANI-1x model as in `ani-1x_8x on GitHub`_ and `Active Learning Paper`_.
+
+    The ANI-1x model is an ensemble of 8 networks that was trained using
+    active learning on the ANI-1x dataset, the target level of theory is
+    wB97X/6-31G(d). It predicts energies on HCNO elements exclusively, it
+    shouldn't be used with other atom types.
 
     .. _ani-1x_8x on GitHub:
         https://github.com/isayev/ASE_ANI/tree/master/ani_models/ani-1x_8x
@@ -92,12 +234,23 @@ class ANI1x(BuiltinModels):
     """
 
     def __init__(self):
-        super(ANI1x, self).__init__(neurochem.Builtins)
+        super(ANI1x, self).__init__(
+            parent_name='.'.join(__name__.split('.')[:-1]),
+            const_file_path='resources/ani-1x_8x'
+            '/rHCNO-5.2R_16-3.5A_a4-8.params',
+            sae_file_path='resources/ani-1x_8x/sae_linfit.dat',
+            ensemble_size=8,
+            ensemble_prefix_path='resources/ani-1x_8x/train')
+
 
+class ANI1ccx(BuiltinNet):
+    """The ANI-1ccx model as in `ani-1ccx_8x on GitHub`_ and `Transfer Learning Paper`_.
 
-class ANI1ccx(BuiltinModels):
-    """The ANI-1x model as in `ani-1ccx_8x on GitHub`_ and
-    `Transfer Learning Paper`_.
+    The ANI-1ccx model is an ensemble of 8 networks that was trained
+    on the ANI-1ccx dataset, using transfer learning. The target accuracy
+    is CCSD(T)*/CBS (CCSD(T) using the DPLNO-CCSD(T) method). It predicts
+    energies on HCNO elements exclusively, it shouldn't be used with other
+    atom types.
 
     .. _ani-1ccx_8x on GitHub:
         https://github.com/isayev/ASE_ANI/tree/master/ani_models/ani-1ccx_8x
@@ -107,4 +260,10 @@ class ANI1ccx(BuiltinModels):
     """
 
     def __init__(self):
-        super(ANI1ccx, self).__init__(neurochem.BuiltinsANI1CCX)
+        super(ANI1ccx, self).__init__(
+            parent_name='.'.join(__name__.split('.')[:-1]),
+            const_file_path='resources/ani-1ccx_8x'
+            '/rHCNO-5.2R_16-3.5A_a4-8.params',
+            sae_file_path='resources/ani-1ccx_8x/sae_linfit.dat',
+            ensemble_size=8,
+            ensemble_prefix_path='resources/ani-1ccx_8x/train')

torchani/neurochem/__init__.py

@@ -262,9 +262,14 @@ def load_model_ensemble(species, prefix, count):
     return Ensemble(models)
 
 
+# Future: Delete BuiltinsAbstract in a future release, it is DEPRECATED
 class BuiltinsAbstract(object):
     """Base class for loading ANI neural network from configuration files.
 
+    .. warning::
+        This class is part of an old API. It is DEPRECATED and may be deleted in a
+        future version. It shouldn't be used.
+
     Arguments:
         parent_name (:class:`str`): Base path that other paths are relative to.
         const_file_path (:class:`str`): Path to constant file for ANI model(s).
@@ -296,6 +301,9 @@ class BuiltinsAbstract(object):
         self.const_file = pkg_resources.resource_filename(
             parent_name,
             const_file_path)
+        warnings.warn(
+            "BuiltinsAbstract is deprecated and will be deleted in"
+            "the future; use torchani.models.BuiltinNet()", DeprecationWarning)
         self.consts = Constants(self.const_file)
         self.species = self.consts.species
         self.aev_computer = AEVComputer(**self.consts)
@@ -312,9 +320,14 @@ class BuiltinsAbstract(object):
                                           self.ensemble_size)
 
 
+# Future: Delete Builtins in a future release, it is DEPRECATED
 class Builtins(BuiltinsAbstract):
     """Container for the builtin ANI-1x model.
 
+    .. warning::
+        This class is part of an old API. It is DEPRECATED and may be deleted in a
+        future version. It shouldn't be used.
+
     Attributes:
         const_file (:class:`str`): Path to the builtin constant file.
         consts (:class:`Constants`): Constants loaded from builtin constant
@@ -329,6 +342,9 @@ class Builtins(BuiltinsAbstract):
         models (:class:`torchani.Ensemble`): Ensemble of models.
     """
     def __init__(self):
+        warnings.warn(
+            "Builtins is deprecated and will be deleted in the"
+            "future; use torchani.models.ANI1x()", DeprecationWarning)
         parent_name = '.'.join(__name__.split('.')[:-1])
         const_file_path = 'resources/ani-1x_8x'\
             '/rHCNO-5.2R_16-3.5A_a4-8.params'
@@ -344,9 +360,14 @@ class Builtins(BuiltinsAbstract):
         )
 
 
+# Future: Delete BuiltinsANI1CCX in a future release, it is DEPRECATED
 class BuiltinsANI1CCX(BuiltinsAbstract):
     """Container for the builtin ANI-1ccx model.
 
+    .. warning::
+        This class is part of an old API. It is DEPRECATED and may be deleted in a
+        future version. It shouldn't be used.
+
     Attributes:
         const_file (:class:`str`): Path to the builtin constant file.
         consts (:class:`Constants`): Constants loaded from builtin constant
@@ -361,6 +382,9 @@ class BuiltinsANI1CCX(BuiltinsAbstract):
         models (:class:`torchani.Ensemble`): Ensemble of models.
     """
     def __init__(self):
+        warnings.warn(
+            "BuiltinsANICCX is deprecated and will be deleted in the"
+            "future; use torchani.models.ANI1ccx()", DeprecationWarning)
         parent_name = '.'.join(__name__.split('.')[:-1])
         const_file_path = 'resources/ani-1ccx_8x'\
             '/rHCNO-5.2R_16-3.5A_a4-8.params'