def test_check_points_1():
tag = '19c9e217-4159-4bfe-9c3a-940fb40e023e'
tag = 'd054780c-f051-4450-a611-d374d41d1884'
tag = 'ed85a69b-4054-41d4-a724-7373934cdcc6'
proc = EVcheck_QHA()
volumes, energies, _ = proc.get_orig_EV(db_file, tag)
proc.check_points("", "", 0.005, 14, 0.3, volumes, energies, True)
def test_check_points():
proc = EVcheck_QHA()
volumes = [
504.4854780252552, 534.1610477526048, 563.8366733894931,
593.512427132093, 623.1879003769909, 652.8636686613459,
682.5393342833485, 711.6214250632727, 740.703761424463,
769.7858059616457, 798.8678864247061
]
energies = [
-342.98343642, -344.38954914, -344.89492019, -344.80547287,
-344.28500957, -343.47527914, -342.47536783, -341.31384393,
-340.16711161, -339.67940075, -338.41924052
]
proc.check_points("", "", 0.005, 14, 0.3, volumes, energies, True)
def test_check_points_2():
tag = '19c9e217-4159-4bfe-9c3a-940fb40e023e'
tag = 'd054780c-f051-4450-a611-d374d41d1884'
tag = 'ed85a69b-4054-41d4-a724-7373934cdcc6'
tag = '8e7b216d-c6b6-4da4-905e-e7afd44195aa'
vasp_db = VaspCalcDb.from_db_file(db_file, admin=False)
EV, POSCAR, INCAR = get_rec_from_metatag(vasp_db, tag, test=True)
structure = Structure.from_str(POSCAR, fmt='POSCAR')
proc = EVcheck_QHA(db_file=db_file,
metadata={'tag': tag},
structure=structure,
deformations=np.linspace(0.94, 1.06, 7),
test=True)
proc.run_task({})
def test_EVcheck_QHA_2():
tag = '19c9e217-4159-4bfe-9c3a-940fb40e023e'
wf = Firework(
EVcheck_QHA(db_file=db_file,
vasp_cmd=">>vasp_cmd<<",
tag="test",
metadata={'tag': tag},
test=True))
print(wf.as_dict())
def test_EVcheck_QHA():
wf = Firework(
EVcheck_QHA(db_file=db_file,
vasp_cmd=VASP_CMD,
tag="test",
metadata={}))