def test_2d_interface():
jids = [
"JVASP-649",
"JVASP-652",
"JVASP-658",
"JVASP-664",
"JVASP-688",
"JVASP-6841",
"JVASP-5983",
"JVASP-60244",
"JVASP-60389",
"JVASP-76195",
]
# jids = ["JVASP-652", "JVASP-664"]
jids = ["JVASP-76195", "JVASP-5983"]
jids = ["JVASP-76195", "JVASP-60389"]
# jids = ["JVASP-76195", "JVASP-60244"]
jids = ["JVASP-688", "JVASP-664"]
jids = ["JVASP-652", "JVASP-646"]
jids = ["JVASP-652", "JVASP-658"] # WS2,WSe2
count = 0
for i in jids:
for j in jids:
if count < 100 and i != j:
# try:
intf = get_2d_hetero_jids(jid1=i, jid2=j)
if intf.num_atoms < 200:
count = count + 1
print(i, j)
p = Poscar(intf)
filename = "POSCAR-" + str(i) + "_" + str(j) + ".vasp"
p.comment = "Surf@" + str(i) + "_" + str(j)
print(p)
# p.write_file(filename)
print()
print()
print()
from jarvis.tasks.vasp.vasp import JobFactory, write_jobfact_optb88vdw
from jarvis.db.figshare import get_jid_data
tmp_dict = get_jid_data(jid="JVASP-816", dataset="dft_3d")["atoms"]
atoms = Atoms.from_dict(tmp_dict)
vasp_cmd = "mpirun /users/knc6/VASP/vasp54/src/vasp.5.4.1DobbySOC2/bin/vasp_std"
copy_files = ["/users/knc6/bin/vdw_kernel.bindat"]
submit_cmd = ["qsub", "submit_job"]
jids = ["JVASP-1002", "JVASP-1067"]
for jid in jids:
d = get_jid_data(jid=jid, dataset="dft_3d")
atoms = Atoms.from_dict(d["atoms"]).get_primitive_atoms
mat = Poscar(atoms)
mat.comment = "bulk@" + str(jid)
cwd_home = os.getcwd()
dir_name = d["jid"] + "_" + str("PBEBO")
if not os.path.exists(dir_name):
os.makedirs(dir_name)
os.chdir(dir_name)
job = JobFactory(
vasp_cmd=vasp_cmd,
poscar=mat,
copy_files=copy_files,
)
dumpjson(data=job.to_dict(), filename="job_fact.json")
write_jobfact_optb88vdw(pyname="job_fact.py", job_json="job_fact.json")
# Example job commands, need to change based on your cluster
job_line = ("source ~/anaconda2/envs/my_jarvis/bin/activate my_jarvis \n" +
