def test_j3d():
data_3d = get_3d_dataset()
assert (len(data_3d)) == 32486
from jarvis.db.static.explore_db import get_3d_dataset
import os
from pymatgen.symmetry.bandstructure import HighSymmKpath
data=get_3d_dataset()
def give_cif_for_jid(jid=''):
strt='na'
for i in data:
if i['jid']==jid:
strt=i['final_str']
break
return strt
def prepare_wien_input(jid='JVASP-1002'):
s=give_cif_for_jid(jid=jid)
filename1=str(jid)+str('.cif')
fold=jid
## if not os.path.exists(fold):
##os.makedirs(fold)
##os.chdir(fold)
s.to(fmt='cif',filename=filename1)
cmd=str('cif2struct') + str(' ')+str(filename1)
os.system(cmd)
cmd=str('init_lapw -b -red 0 -vxc 13 -ecut -7.0 -numk 100 -sp >init_w2k_out' )
os.system(cmd)
cmd=str('runsp_lapw -cc 0.0001 -ec 0.0001 -p -i 500 >run_w2k_out')
os.system(cmd)
##os.chdir('../')
def get_kpoints(strt=''):
pos = os.path.join(os.path.dirname(__file__), "..", "..", "vasp", "examples",
"SiOptb88", "POSCAR")
# STEP-1: Check if the descriptor array length for POSCAR is 1557 as
# mentioned in https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.2.083801
s = Structure.from_file(pos)
X = get_comp_descp(s)
print(X, len(X))
# 1557
# STEP-2: Download JARVIS-DFT database for bulk materials
# from https://figshare.com/articles/jdft_3d-7-7-2018_json/6815699
# STEP-3: load data
data = get_3d_dataset() # loadfn("jdft_3d-7-7-2018.json", cls=MontyDecoder)
print("data length", len(data))
print("available keys", data[0].keys())
# Simple function to check if the data is available/float
def isfloat(value):
try:
float(value)
return True
except ValueError:
return False
# STEP-4: Let's train a Formation energy ML
# for i in data: