def test_res():
filepath = 'test.res'
f = open(filepath, 'w')
f.write(testdata)
f.close()
res = Res.from_file(filepath)
assert res.atoms.get_chemical_formula() == 'C194H60'
atoms = read_res(filepath)
assert res.atoms == atoms
assert res.energy == atoms.get_potential_energy()
spc = SinglePointCalculator(atoms, energy=res.energy)
atoms.set_calculator(spc)
write_res('test2.res', atoms)
atoms2 = read_res(filepath)
assert atoms2 == atoms
write_res('test3.res', atoms, write_info=False, significant_figures=9)
atoms3 = read_res('test3.res')
assert atoms3 == atoms
res_string = """TITL
CELL 1.0 1.0 1.0 1.0 90.0 90.0 90.0
LATT -1
SFAC Si F
Si 1 0.000000 0.000000 0.000000 1.0
F 2 0.750000 0.500000 0.750000 1.0"""
res = Res.from_string(res_string)
assert res.atoms.get_chemical_formula() == 'FSi'
assert len(res.atoms) == 2
struct = Atoms(cell=[2.5, 3.5, 7.0],
symbols=['Na', 'Cl'],
positions=[[1.0, 0.0, 0.0], [0.0, 1.0, 0.0]])
res = Res(struct)
res_string = str(res)
lines = res_string.splitlines()
assert lines[1] == ('CELL 1.0 2.500000 3.500000 7.000000 '
'90.000000 90.000000 90.000000')
C 1 0.914733000 0.669363000 0.474005000 1.0
C 1 0.952018000 0.701703000 0.451744000 1.0
C 1 0.987402000 0.662138000 0.459246000 1.0
C 1 0.696482000 0.624775000 0.484183000 1.0
END
"""
filepath = 'test.res'
f = open(filepath, 'w')
f.write(test_res)
f.close()
res = Res.from_file(filepath)
assert res.atoms.get_chemical_formula() == 'C194H60'
atoms = read_res(filepath)
assert res.atoms == atoms
assert res.energy == atoms.get_potential_energy()
spc = SinglePointCalculator(atoms, energy=res.energy)
atoms.set_calculator(spc)
write_res('test2.res', atoms)
atoms2 = read_res(filepath)
assert atoms2 == atoms
write_res('test3.res', atoms, write_info=False, significant_figures=9)
atoms3 = read_res('test3.res')
assert atoms3 == atoms
res_string = """TITL
def read(filename, index=None, format=None):
"""Read Atoms object(s) from file.
filename: str
Name of the file to read from.
index: int or slice
If the file contains several configurations, the last configuration
will be returned by default. Use index=n to get configuration
number n (counting from zero).
format: str
Used to specify the file-format. If not given, the
file-format will be guessed by the *filetype* function.
Known formats:
========================= =============
format short name
========================= =============
GPAW restart-file gpw
Dacapo netCDF output file dacapo
Old ASE netCDF trajectory nc
Virtual Nano Lab file vnl
ASE pickle trajectory traj
ASE bundle trajectory bundle
GPAW text output gpaw-text
CUBE file cube
XCrySDen Structure File xsf
Dacapo text output dacapo-text
XYZ-file xyz
VASP POSCAR/CONTCAR file vasp
VASP OUTCAR file vasp_out
VASP XDATCAR file vasp_xdatcar
VASP vasprun.xml file vasp_xml
SIESTA STRUCT file struct_out
ABINIT input file abinit
V_Sim ascii file v_sim
Protein Data Bank pdb
CIF-file cif
FHI-aims geometry file aims
FHI-aims output file aims_out
VTK XML Image Data vti
VTK XML Structured Grid vts
VTK XML Unstructured Grid vtu
TURBOMOLE coord file tmol
TURBOMOLE gradient file tmol-gradient
exciting input exi
AtomEye configuration cfg
WIEN2k structure file struct
DftbPlus input file dftb
CASTEP geom file cell
CASTEP output file castep
CASTEP trajectory file geom
ETSF format etsf.nc
DFTBPlus GEN format gen
CMR db/cmr-file db
CMR db/cmr-file cmr
LAMMPS dump file lammps
EON reactant.con file eon
Gromacs coordinates gro
Gaussian com (input) file gaussian
Gaussian output file gaussian_out
Quantum espresso in file esp_in
Quantum espresso out file esp_out
Extended XYZ file extxyz
NWChem input file nw
Materials Studio file xsd
SHELX format res
========================= =============
Many formats allow on open file-like object to be passed instead
of ``filename``. In this case the format cannot be auto-decected,
so the ``format`` argument should be explicitly given.
"""
if isinstance(filename, str) and (
'.json@' in filename or
'.db@' in filename or
filename.startswith('pg://') and '@' in filename):
filename, index = filename.rsplit('@', 1)
if index.isdigit():
index = int(index)
else:
if isinstance(filename, str):
p = filename.rfind('@')
if p != -1:
try:
index = string2index(filename[p + 1:])
except ValueError:
pass
else:
filename = filename[:p]
if isinstance(index, str):
index = string2index(index)
if format is None:
format = filetype(filename)
if format.startswith('gpw'):
import gpaw
r = gpaw.io.open(filename, 'r')
positions = r.get('CartesianPositions') * Bohr
numbers = r.get('AtomicNumbers')
cell = r.get('UnitCell') * Bohr
pbc = r.get('BoundaryConditions')
tags = r.get('Tags')
magmoms = r.get('MagneticMoments')
energy = r.get('PotentialEnergy') * Hartree
if r.has_array('CartesianForces'):
forces = r.get('CartesianForces') * Hartree / Bohr
else:
forces = None
atoms = Atoms(positions=positions,
numbers=numbers,
cell=cell,
pbc=pbc)
if tags.any():
atoms.set_tags(tags)
if magmoms.any():
atoms.set_initial_magnetic_moments(magmoms)
else:
magmoms = None
atoms.calc = SinglePointDFTCalculator(atoms, energy=energy,
forces=forces, magmoms=magmoms)
kpts = []
if r.has_array('IBZKPoints'):
for w, kpt, eps_n, f_n in zip(r.get('IBZKPointWeights'),
r.get('IBZKPoints'),
r.get('Eigenvalues'),
r.get('OccupationNumbers')):
kpts.append(SinglePointKPoint(w, kpt[0], kpt[1],
eps_n[0], f_n[0]))
atoms.calc.kpts = kpts
return atoms
if format in ['json', 'db', 'postgresql']:
if index == slice(None, None):
index = None
from ase.db.core import connect
images = [row.toatoms()
for row in connect(filename, format).select(index)]
if len(images) == 1:
return images[0]
else:
return images
if index is None:
index = -1
if format == 'castep':
from ase.io.castep import read_castep
return read_castep(filename, index)
if format == 'castep_cell':
import ase.io.castep
return ase.io.castep.read_cell(filename, index)
if format == 'castep_geom':
import ase.io.castep
return ase.io.castep.read_geom(filename, index)
if format == 'exi':
from ase.io.exciting import read_exciting
return read_exciting(filename, index)
if format in ['xyz', 'extxyz']:
from ase.io.extxyz import read_xyz
return read_xyz(filename, index)
if format == 'traj':
from ase.io.trajectory import read_trajectory
return read_trajectory(filename, index)
if format == 'trj':
from ase.io.pickletrajectory import read_trajectory
return read_trajectory(filename, index)
if format == 'bundle':
from ase.io.bundletrajectory import read_bundletrajectory
return read_bundletrajectory(filename, index)
if format == 'cube':
from ase.io.cube import read_cube
return read_cube(filename, index)
if format == 'nc':
from ase.io.netcdf import read_netcdf
return read_netcdf(filename, index)
if format == 'gpaw-text':
from ase.io.gpawtext import read_gpaw_text
return read_gpaw_text(filename, index)
if format == 'dacapo-text':
from ase.io.dacapo import read_dacapo_text
return read_dacapo_text(filename)
if format == 'dacapo':
from ase.io.dacapo import read_dacapo
return read_dacapo(filename)
if format == 'xsf':
from ase.io.xsf import read_xsf
return read_xsf(filename, index)
if format == 'vasp':
from ase.io.vasp import read_vasp
return read_vasp(filename)
if format == 'vasp_out':
from ase.io.vasp import read_vasp_out
return read_vasp_out(filename, index)
if format == 'vasp_xdatcar':
from ase.io.vasp import read_vasp_xdatcar
return read_vasp_xdatcar(filename, index)
if format == 'vasp_xml':
from ase.io.vasp import read_vasp_xml
return read_vasp_xml(filename, index)
if format == 'abinit':
from ase.io.abinit import read_abinit
return read_abinit(filename)
if format == 'v_sim':
from ase.io.v_sim import read_v_sim
return read_v_sim(filename)
if format == 'mol':
from ase.io.mol import read_mol
return read_mol(filename)
if format == 'pdb':
from ase.io.pdb import read_pdb
return read_pdb(filename, index)
if format == 'cif':
from ase.io.cif import read_cif
return read_cif(filename, index)
if format == 'struct':
from ase.io.wien2k import read_struct
return read_struct(filename)
if format == 'struct_out':
from ase.io.siesta import read_struct
return read_struct(filename)
if format == 'vti':
from ase.io.vtkxml import read_vti
return read_vti(filename)
if format == 'vts':
from ase.io.vtkxml import read_vts
return read_vts(filename)
if format == 'vtu':
from ase.io.vtkxml import read_vtu
return read_vtu(filename)
if format == 'aims':
from ase.io.aims import read_aims
return read_aims(filename)
if format == 'aims_out':
from ase.io.aims import read_aims_output
return read_aims_output(filename, index)
if format == 'iwm':
from ase.io.iwm import read_iwm
return read_iwm(filename)
if format == 'Cmdft':
from ase.io.cmdft import read_I_info
return read_I_info(filename)
if format == 'tmol':
from ase.io.turbomole import read_turbomole
return read_turbomole(filename)
if format == 'tmol-gradient':
from ase.io.turbomole import read_turbomole_gradient
return read_turbomole_gradient(filename)
if format == 'cfg':
from ase.io.cfg import read_cfg
return read_cfg(filename)
if format == 'dftb':
from ase.io.dftb import read_dftb
return read_dftb(filename)
if format == 'sdf':
from ase.io.sdf import read_sdf
return read_sdf(filename)
if format == 'etsf':
from ase.io.etsf import ETSFReader
return ETSFReader(filename).read_atoms()
if format == 'gen':
from ase.io.gen import read_gen
return read_gen(filename)
if format == 'cmr':
from ase.io.cmr_io import read_db
return read_db(filename, index)
if format == 'lammps':
from ase.io.lammpsrun import read_lammps_dump
return read_lammps_dump(filename, index)
if format == 'eon':
from ase.io.eon import read_reactant_con
return read_reactant_con(filename)
if format == 'gromacs':
from ase.io.gromacs import read_gromacs
return read_gromacs(filename)
if format == 'gaussian':
from ase.io.gaussian import read_gaussian
return read_gaussian(filename)
if format == 'gaussian_out':
from ase.io.gaussian import read_gaussian_out
return read_gaussian_out(filename, index)
if format == 'esp_in':
from ase.io.espresso import read_espresso_in
return read_espresso_in(filename)
if format == 'esp_out':
from ase.io.espresso import read_espresso_out
return read_espresso_out(filename, index)
if format == 'nw':
from ase.io.nwchem import read_nwchem_input
return read_nwchem_input(filename)
if format == 'xsd':
from ase.io.xsd import read_xsd
return read_xsd(filename)
if format in ['shelx', 'res']:
from ase.io.res import read_res
return read_res(filename, index)
raise RuntimeError('File format descriptor ' + format + ' not recognized!')