def testOpenMM1ab1_CUDA(self): output_path = "tests/data/openmm_1ab1_CUDA" controlFile = "tests/data/templetized_controlFile_1ab1_md_CUDA.conf" adaptiveSampling.main(controlFile) self.check_succesful_simulation(output_path, 2, 4) # ensure all replicas have enough time to check the output before # deleting it time.sleep(10) # cleanup utilities.cleanup(output_path)
def testRestartXTC(self): output_path = "tests/data/openmm_xtc_restart" controlFile = "tests/data/controlFile_restart_xtc.conf" if os.path.exists(output_path): shutil.rmtree(output_path) shutil.copytree("tests/data/restart_xtc", output_path) adaptiveSampling.main(controlFile) self.check_succesful_simulation(output_path, 2, 1) # cleanup utilities.cleanup(output_path)
def cleanDiscretizedFolder(self): utilities.cleanup(self.discretizedFolder) utilities.makeFolder(self.discretizedFolder)