-n auto is causing issues

choderalab · Jul 14, 2023 · 3d4d712 · 3d4d712
1 parent a0a6a64
commit 3d4d712
Show file tree

Hide file tree

Showing 3 changed files with 5 additions and 6 deletions.
diff --git 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
@@ -49,19 +49,17 @@ 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")
 
 # 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
@@ -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