Coverage for biobb_chemistry/test/unitests/test_acpype/test_acpype_amber2gmx.py: 94%

1# type: ignore 

2from importlib.metadata import version 

3from biobb_common.tools import test_fixtures as fx 

4from biobb_chemistry.acpype.acpype_convert_amber_to_gmx import acpype_convert_amber_to_gmx 

5 

6 

7class TestAcpypeAmber2GMX(): 

8 def setup_class(self): 

9 fx.test_setup(self, 'acpype_convert_amber_to_gmx') 

10 

11 def teardown_class(self): 

12 fx.test_teardown(self) 

13 pass 

14 

15 def test_amber2gmx(self): 

16 acpype_convert_amber_to_gmx(properties=self.properties, **self.paths) 

17 assert fx.not_empty(self.paths['output_path_gro']) 

18 assert fx.not_empty(self.paths['output_path_top']) 

19 assert fx.equal(self.paths['output_path_gro'], self.paths['ref_output_acpype_path_gro']) 

20 # acpype < 2026.9.2 (only option for Python < 3.12) writes zero masses in [ atomtypes ] 

21 if tuple(int(n) for n in version('acpype').split('.')[:3]) >= (2026, 9, 2): 

22 ref_top = self.paths['ref_output_acpype_path_top'] 

23 else: 

24 ref_top = self.paths['ref_output_acpype_path_top_massless'] 

25 assert fx.equal(self.paths['output_path_top'], ref_top)