import numpy as np
from ase_ext import Atoms, Atom
a = Atoms([Atom('Cu')])
a.positions[:] += 1.0
print(a.get_positions(), a.positions)
a = a + a
a += a
a.append(Atom('C'))
a += Atoms([])
a += Atom('H', magmom=1)
print(a.get_initial_magnetic_moments())
print(a[0].number)
print(a[[0, 1]].get_atomic_numbers())
print(a[np.array([1, 1, 0, 0, 1], bool)].get_atomic_numbers())
print(a[::2].get_atomic_numbers())
print(a.get_chemical_symbols())
del a[2]
print(a.get_chemical_symbols())
del a[-2:]
print(a.get_chemical_symbols())
def read_aims_output(filename, index=-1):
""" Import FHI-aims output files with all data available, i.e. relaxations,
MD information, force information etc etc etc. """
from ase_ext import Atoms, Atom
from ase_ext.calculators.singlepoint import SinglePointCalculator
from ase_ext.units import Ang, fs
molecular_dynamics = False
fd = open(filename, 'r')
cell = []
images = []
n_periodic = -1
f = None
pbc = False
found_aims_calculator = False
v_unit = Ang / (1000.0 * fs)
while True:
line = fd.readline()
if not line:
break
if "List of parameters used to initialize the calculator:" in line:
fd.readline()
calc = read_aims_calculator(fd)
calc.out = filename
found_aims_calculator = True
if "Number of atoms" in line:
inp = line.split()
n_atoms = int(inp[5])
if "| Unit cell:" in line:
if not pbc:
pbc = True
for i in range(3):
inp = fd.readline().split()
cell.append([inp[1], inp[2], inp[3]])
if "Atomic structure:" in line and not molecular_dynamics:
fd.readline()
atoms = Atoms()
for i in range(n_atoms):
inp = fd.readline().split()
atoms.append(Atom(inp[3], (inp[4], inp[5], inp[6])))
if "Complete information for previous time-step:" in line:
molecular_dynamics = True
if "Updated atomic structure:" in line and not molecular_dynamics:
fd.readline()
atoms = Atoms()
velocities = []
for i in range(n_atoms):
inp = fd.readline().split()
atoms.append(Atom(inp[4], (inp[1], inp[2], inp[3])))
if molecular_dynamics:
inp = fd.readline().split()
if "Atomic structure (and velocities)" in line:
fd.readline()
atoms = Atoms()
velocities = []
for i in range(n_atoms):
inp = fd.readline().split()
atoms.append(Atom(inp[4], (inp[1], inp[2], inp[3])))
inp = fd.readline().split()
velocities += [[
float(inp[1]) * v_unit,
float(inp[2]) * v_unit,
float(inp[3]) * v_unit
]]
atoms.set_velocities(velocities)
images.append(atoms)
if "Total atomic forces" in line:
f = []
for i in range(n_atoms):
inp = fd.readline().split()
f.append([float(inp[2]), float(inp[3]), float(inp[4])])
if not found_aims_calculator:
e = images[-1].get_potential_energy()
images[-1].set_calculator(
SinglePointCalculator(e, f, None, None, atoms))
e = None
f = None
if "Total energy corrected" in line:
e = float(line.split()[5])
if pbc:
atoms.set_cell(cell)
atoms.pbc = True
if not found_aims_calculator:
atoms.set_calculator(
SinglePointCalculator(e, None, None, None, atoms))
if not molecular_dynamics:
images.append(atoms)
e = None
if found_aims_calculator:
calc.set_results(images[-1])
images[-1].set_calculator(calc)
fd.close()
if molecular_dynamics:
images = images[1:]
# return requested images, code borrowed from ase_ext.io/trajectory.py
if isinstance(index, int):
return images[index]
else:
step = index.step or 1
if step > 0:
start = index.start or 0
if start < 0:
start += len(images)
stop = index.stop or len(images)
if stop < 0:
stop += len(images)
else:
if index.start is None:
start = len(images) - 1
else:
start = index.start
if start < 0:
start += len(images)
if index.stop is None:
stop = -1
else:
stop = index.stop
if stop < 0:
stop += len(images)
return [images[i] for i in range(start, stop, step)]
from ase_ext import Atoms, Atom, view
from gpaw import GPAW
logo = """\
H HH HHH
H H H H
HHH H HH
H H H H
H H HH HHH"""
d = 0.8
atoms = Atoms()
for y, line in enumerate(logo.split('\n')):
for x, c in enumerate(line):
if c == 'H':
atoms.append(Atom('H', [d * x, -d * y, 0]))
atoms.center(vacuum=2.0)
view(atoms)
if 0:
calc = GPAW(nbands=30)
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('ase-logo.gpw')
else:
calc = GPAW('ase-logo.gpw', txt=None)
density = calc.get_pseudo_density()
image = density[..., density.shape[2] // 2]
if 1: # scale colors to wiki background / foreground