From 3d4d7120ac705601717ed9350b18c57f96fcd9d0 Mon Sep 17 00:00:00 2001
From: Mike Henry <11765982+mikemhenry@users.noreply.github.com>
Date: Fri, 14 Jul 2023 07:13:06 -0700
Subject: [PATCH] -n auto is causing issues

---
 .github/workflows/CI.yaml         | 2 +-
 README.md                         | 8 +++-----
 devtools/conda-envs/espaloma.yaml | 1 +
 3 files changed, 5 insertions(+), 6 deletions(-)

diff --git a/.github/workflows/CI.yaml b/.github/workflows/CI.yaml
index dfd2a5bf..524603fc 100644
--- a/.github/workflows/CI.yaml
+++ b/.github/workflows/CI.yaml
@@ -67,7 +67,7 @@ jobs:
 
       - name: Run tests
         run: |
-          pytest -v -n auto --cov=espaloma --cov-report=xml --color=yes espaloma/
+          pytest -v --cov=espaloma --cov-report=xml --color=yes espaloma/
 
       - name: CodeCov
         uses: codecov/codecov-action@v3
diff --git a/README.md b/README.md
index 33625254..a3f62c37 100644
--- a/README.md
+++ b/README.md
@@ -49,10 +49,6 @@ 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")
@@ -60,8 +56,10 @@ molecule = Molecule.from_smiles("CN1C=NC2=C1C(=O)N(C(=O)N2C)C")
 # create an Espaloma Graph object to represent the molecule of interest
 molecule_graph = esp.Graph(molecule)
 
+# load pretrained model
+espaloma_model = esp.get_model("latest")
+
 # apply a trained espaloma model to assign parameters
-espaloma_model = torch.load("espaloma_model.pt")
 espaloma_model(molecule_graph.heterograph)
 
 # create an OpenMM System for the specified molecule
diff --git a/devtools/conda-envs/espaloma.yaml b/devtools/conda-envs/espaloma.yaml
index 27186486..c000003a 100644
--- a/devtools/conda-envs/espaloma.yaml
+++ b/devtools/conda-envs/espaloma.yaml
@@ -19,6 +19,7 @@ dependencies:
   - openmm
   - openmmforcefields >=0.11.2
   - tqdm
+  - pydantic <2  # We need our deps to fix this
   # Pytorch
   - pytorch>=1.8.0
   - dgl =0.9.0