Simplify

parent 33d60b57
......@@ -26,11 +26,11 @@ EMT calculations
================
.. csv-table::
:file: emt.csv
:file: emt-iterations.csv
GPAW-LCAO calculations
======================
.. csv-table::
:file: lcao.csv
:file: lcao-time.csv
......@@ -10,12 +10,6 @@ def create_database_gpaw():
systems = [row.toatoms() for row in db.select()]
db = connect('systems-gpaw.db')
for atoms in systems:
if atoms.number_of_lattice_vectors != 3:
atoms.center(vacuum=3.5)
atoms.calc = GPAW(mode=PW(500), # 'lcao',
# basis='dzp',
kpts={'density': 2.0},
txt=None)
db.write(atoms)
......
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