def get_energies(rootdir, reanalyze):
FORMAT = "%(relativeCreated)d msecs : %(message)s"
logging.basicConfig(level=logging.INFO, format=FORMAT)
drone = VaspToComputedEntryDrone(inc_structure=True, data=['filename'])
ncpus = multiprocessing.cpu_count()
logging.info('Detected {} cpus'.format(ncpus))
queen = BorgQueen(drone, number_of_drones=ncpus)
if os.path.exists('vasp_analyzer_data.gz') and not reanalyze:
logging.info('Using previously assimilated data file vasp_analyzer_data.gz. Use -f to force re-analysis')
queen.load_data('vasp_analyzer_data.gz')
else:
queen.parallel_assimilate(rootdir)
queen.save_data('vasp_analyzer_data.gz')
entries = queen.get_assimilated_data()
entries = sorted(entries, key=lambda x:x.data['filename'])
all_data = [(e.data['filename'].replace("./", ""), e.composition.formula, "{:.5f}".format(e.energy), "{:.5f}".format(e.energy_per_atom), "{:.2f}".format(e.structure.volume)) for e in entries]
print str_aligned(all_data, ("Directory", "Formula", "Energy", "E/Atom", "Vol"))
class BorgQueenTest(unittest.TestCase):
def setUp(self):
drone = VaspToComputedEntryDrone()
self.queen = BorgQueen(drone, test_dir, 1)
def test_get_assimilated_data(self):
data = self.queen.get_assimilated_data()
self.assertEqual(len(data), 1)
def test_load_data(self):
drone = VaspToComputedEntryDrone()
queen = BorgQueen(drone)
queen.load_data(os.path.join(test_dir, "assimilated.json"))
self.assertEqual(len(queen.get_assimilated_data()), 1)
def test_load_data(self):
drone = VaspToComputedEntryDrone()
queen = BorgQueen(drone)
queen.load_data(os.path.join(test_dir, "assimilated.json"))
self.assertEqual(len(queen.get_assimilated_data()), 1)
def setUp(self):
drone = VaspToComputedEntryDrone()
self.queen = BorgQueen(drone, test_dir, 1)