def test_db_update(self):
"""Testing DB update"""
dirpath = dojotable_absdir("ONCVPSP-PBE")
# Init an empty object.
outdb = RocksaltOutdb.new_from_dojodir(dirpath)
# No change here
u = outdb.check_update()
print(u)
assert u.nrec_added == 0 and u.nrec_removed == 0
# Now I hack a bit the object to simulate a pseudo that has been removed
new_table = [p for p in outdb.dojo_pptable if p.basename != "Si.psp8"]
outdb.dojo_pptable = DojoTable.as_table(new_table)
# TODO:
u = outdb.check_update()
print(u)
assert u.nrec_added == 0 and u.nrec_removed == 0
def test_rocksalt_outdb(self):
"""Testing RocksaltOutdb database and its API."""
return
dirpath = dojotable_absdir("ONCVPSP-PBE")
# Test the initialization of an empty object.
outdb = RocksaltOutdb.new_from_dojodir(dirpath)
#outdb.dojo_dir = "dummy_dir"
#print(outdb)
assert outdb.struct_type == "rocksalt"
# Check that outdb supports pickle because the works will get a reference to it.
self.serialize_with_pickle(outdb, protocols=None, test_eq=True)
# Dict protocol
assert "LiF" in outdb and "LiF" in outdb.keys()
records = outdb["LiF"]
# Test records (dict-like objects) supporting __eq__ and __ne__
for rec in records:
assert rec.formula == "LiF"
assert rec["normal"] is None and rec["high"] is None
assert "pseudos_metadata" in rec
assert not rec.has_data("normal")
d = rec.as_dict()
same_rec = GbrvRecord.from_dict(d, outdb.struct_type, rec.dojo_pptable)
#print(rec)
assert same_rec == rec
for formula, records in outdb.items():
# Test find_record
for rec in records:
same_rec = outdb.find_record(formula, rec.pseudos)
#assert rec.matches_pseudos(same_rec.pseudos)
assert rec == same_rec
# All the records for the same formula should be different!
if len(records) > 1:
for rec1, rec2 in zip(records[:-1], records[1:]):
assert rec1 != rec2
# Here I compare all the records in the database!
all_records = []
for records in outdb.values():
all_records.extend(records)
for rec1, rec2 in zip(all_records[:-1], all_records[1:]):
assert rec1 != rec2
assert not rec1.matches_pseudos(rec2.pseudos)
# Test pandas dataframe
frame = outdb.get_dataframe()
assert frame is not None
# Test matplotlib tools
outdb.plot_errors()
# Test API to extract jobs
jobs = outdb.find_jobs_torun(max_njobs=3)
assert len(jobs) == 3
# Retrieve the record from the job params and make sure
# the entry is set to scheduled.
for job in jobs:
rec = outdb.find_record(job.formula, job.pseudos)
assert rec[job.accuracy] == "scheduled"
# Write the object in json format
filepath = "dummy.json"
outdb.json_write(filepath=filepath)
# And new we re-read it from file.
new_outdb = GbrvOutdb.from_file(filepath)
assert new_outdb.struct_type == outdb.struct_type
assert len(new_outdb) == len(outdb)
# NB: This works because all values support __eq__
assert new_outdb == outdb
