Adapt to ASE changes

parent 7a8db94d
Pipeline #24664728 passed with stage
in 3 minutes and 4 seconds
......@@ -10,4 +10,4 @@ db1 = ase.db.connect('systems.db')
with open('systems.csv', 'w') as f:
print('test-name,description', file=f)
for row in db1.select():
print('{},{}'.format(row.formula, row.description), file=f)
print('{},{}'.format(row.name, row.description), file=f)
......@@ -15,7 +15,7 @@ def lcao(txt):
txt=txt)
systems = [row.toatoms() for row in db1.select()]
systems = [(row.name, row.toatoms()) for row in db1.select()]
for opt in all_optimizers:
optimizer = get_optimizer(opt)
......
......@@ -7,7 +7,8 @@ from ase.optimize.test.test import (test_optimizer, all_optimizers,
db1 = ase.db.connect('systems.db')
db = ase.db.connect('results-emt.db', serial=True)
systems = [row.toatoms() for row in db1.select() if row.formula != 'C5H12']
systems = [(row.name, row.toatoms())
for row in db1.select() if row.formula != 'C5H12']
for opt in all_optimizers:
optimizer = get_optimizer(opt)
......
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