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from ase.db import connect
from ase import Atoms
# Data for a plot:
plot = {'a': [0, 1, 2],
'b': [1.2, 1.1, 1.0],
'abplot': {'title': 'Example',
'data': [{'x': 'a',
'y': 'b',
'label': 'label1',
'style': 'o-g'}],
'xlabel': 'blah-blah [eV]',
'ylabel': 'Answers'}}
for name in ['md.json', 'md.db']:
print(name)
db = connect(name)
db.write(Atoms('H'), answer=42, kind='atom', foo=True)
db.write(Atoms('H2O'), answer=117, kind='molecule', foo=False, data=plot)
db.metadata = {'test': 'ok'}
db.metadata = {
'default_columns': ['formula', 'answer', 'kind'],
'special_keys': [
('SELECT', 'kind'),
('BOOL', 'foo'),
('RANGE', 'ans', 'Answer', [('ANS', 'answer')])],
'key_descriptions': {
'kind': ('Type', 'Type of system', ''),
'answer': ('Answer', 'Answer to question', 'eV')}}
db = connect(name)
md = db.metadata
assert 'formula' in md['default_columns']
md['title'] = 'TEST'
db.metadata = md
assert connect(name).metadata['title'] == 'TEST'
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