diff --git a/.github/workflows/mirror_gitee.yml b/.github/workflows/mirror_gitee.yml index 97ea2e48a..985674cf5 100644 --- a/.github/workflows/mirror_gitee.yml +++ b/.github/workflows/mirror_gitee.yml @@ -8,6 +8,7 @@ concurrency: jobs: git-mirror: + if: github.repository_owner == 'deepmodeling' runs-on: ubuntu-latest steps: - uses: wearerequired/git-mirror-action@v1 diff --git a/tests/test_amber_sqm.py b/tests/test_amber_sqm.py index dc98a3167..705e7ba9e 100644 --- a/tests/test_amber_sqm.py +++ b/tests/test_amber_sqm.py @@ -4,6 +4,12 @@ from context import dpdata from comp_sys import CompSys, CompLabeledSys, IsNoPBC +try: + from dpdata import BondOrderSystem +except ImportError: + skip_bond_order_system = True +else: + skip_bond_order_system = False class TestAmberSqmOut(unittest.TestCase, CompSys, IsNoPBC): def setUp (self) : @@ -33,6 +39,7 @@ def tearDown(self) : if os.path.exists('tmp.sqm.forces'): shutil.rmtree('tmp.sqm.forces') +@unittest.skipIf(skip_bond_order_system, "dpdata does not have BondOrderSystem. One may install rdkit to fix.") class TestAmberSqmIn(unittest.TestCase): def setUp(self): self.system = dpdata.BondOrderSystem("amber/methane.mol", fmt='mol', type_map=['H','C']) diff --git a/tests/test_bond_order_system.py b/tests/test_bond_order_system.py index 06928cde2..95c595fee 100644 --- a/tests/test_bond_order_system.py +++ b/tests/test_bond_order_system.py @@ -2,12 +2,21 @@ import unittest from context import dpdata import glob -from rdkit import Chem -from rdkit.Chem import AllChem +try: + from rdkit import Chem + from rdkit.Chem import AllChem + from dpdata import BondOrderSystem +except ImportError: + skip_bond_order_system = True +else: + skip_bond_order_system = False + import shutil import numpy as np from copy import deepcopy + +@unittest.skipIf(skip_bond_order_system, "dpdata does not have BondOrderSystem. One may install rdkit to fix.") class TestBondOrderSystem(unittest.TestCase): def test_from_rdkit_mol(self):