get latest model function

README.md

@@ -41,18 +41,14 @@ We show that this approach is not only sufficiently expressive to reproduce lega
  * `polynomial.py` higher order polynomials.
 
 
-# Example: Deploy espaloma 0.2.0 pretrained force field to arbitrary MM system
+# Example: Deploy latest espaloma pretrained force field to arbitrary MM system
 
 ```python 
 # imports
 import os
 import torch
 import espaloma as esp
 
-# grab pretrained model
-if not os.path.exists("espaloma_model.pt"):
- os.system("wget http://data.wangyq.net/espaloma_model.pt")
-
 # define or load a molecule of interest via the Open Force Field toolkit
 from openff.toolkit.topology import Molecule
 molecule = Molecule.from_smiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
@@ -61,7 +57,7 @@ molecule = Molecule.from_smiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
 molecule_graph = esp.Graph(molecule)
 
 # apply a trained espaloma model to assign parameters
-espaloma_model = torch.load("espaloma_model.pt")
+espaloma_model = esp.get_latest_model()
 espaloma_model(molecule_graph.heterograph)
 
 # create an OpenMM System for the specified molecule

espaloma/__init__.py

@@ -8,6 +8,7 @@
 from .graphs.graph import Graph
 from .metrics import GraphMetric
 from .mm.geometry import *
+from .graphs.deploy import get_latest_model
 
 # Add imports here
 # import espaloma

espaloma/graphs/deploy.py

@@ -24,10 +24,16 @@
 OPENMM_BOND_K_UNIT = OPENMM_ENERGY_UNIT / (OPENMM_LENGTH_UNIT**2)
 OPENMM_ANGLE_K_UNIT = OPENMM_ENERGY_UNIT / (OPENMM_ANGLE_UNIT**2)
 
+LATEST_URL = "https://github.com/choderalab/espaloma/"
+"releases/latest/download/espaloma-latest.pt"
+
 # =============================================================================
 # MODULE FUNCTIONS
 # =============================================================================
-
+def get_latest_model();
+ model = torch.utils.model_zoo.load_url(LATEST_URL)
+ model.eval()
+ return model
 
 def load_forcefield(forcefield="openff_unconstrained-2.0.0"):
  # get a forcefield