pygromos.tests.test_approaches package¶

Submodules¶

pygromos.tests.test_approaches.test_solvation_free_ernergy module¶

class pygromos.tests.test_approaches.test_solvation_free_ernergy.test_sfe(methodName='runTest')[source]¶

Bases: unittest.case.TestCase

number_of_atoms = 12¶

sf = <pygromos.simulations.approaches.solvation_free_energy_calculation.solvation_free_energy.Solvation_free_energy_calculation object>¶

smiles = 'c1ccccc1'¶

test_box_generation()[source]¶

test_constructor()[source]¶

test_energy_groups()[source]¶

test_eq_imd()[source]¶

test_min_imd()[source]¶

test_ptp_file()[source]¶

test_ti_imd()[source]¶

workfolder = '/tmp/test_solvation_free_energy'¶

Module contents¶