-
Notifications
You must be signed in to change notification settings - Fork 2
Commit
This commit does not belong to any branch on this repository, and may belong to a fork outside of the repository.
Add conftest file with fixtures for example systems.
- Loading branch information
Showing
1 changed file
with
18 additions
and
0 deletions.
There are no files selected for viewing
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -0,0 +1,18 @@ | ||
import pytest | ||
import sire as sr | ||
|
||
|
||
@pytest.fixture(scope="session") | ||
def ethane_methanol(): | ||
mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule.s3")) | ||
for mol in mols.molecules("molecule property is_perturbable"): | ||
mols.update(mol.perturbation().link_to_reference().commit()) | ||
return mols | ||
|
||
|
||
@pytest.fixture(scope="session") | ||
def ethane_methanol_hmr(): | ||
mols = sr.load(sr.expand(sr.tutorial_url, "merged_molecule_hmr.s3")) | ||
for mol in mols.molecules("molecule property is_perturbable"): | ||
mols.update(mol.perturbation().link_to_reference().commit()) | ||
return mols |