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import tempfile
import os
import pytest
from ase.calculators.aims import Aims
from ase import Atoms
@pytest.mark.skip('legacy test with hardcoded paths and commands')
def test_aims_interface():
# test the new command handling + legacy behavior
aims_command = 'aims.x'
aims_command_alternative = 'mpirun -np 4 fhiaims.x'
outfilename = 'alternative_aims.out'
outfilename_default = 'aims.out'
command = '{0:s} > {1:s}'.format(aims_command, outfilename)
#command_alternative = '{0:s} > {1:s}'.format(aims_command_alternative, outfilename)
command_default = '{0:s} > {1:s}'.format(aims_command, outfilename_default)
legacy_command = 'aims.version.serial.x > aims.out'
legacy_aims_command = legacy_command.split('>')[0].strip()
legacy_outfilename = legacy_command.split('>')[-1].strip()
# legacy behavior of empty init
calc = Aims()
assert calc.command == legacy_command
assert calc.outfilename == legacy_outfilename
assert calc.aims_command == legacy_aims_command
# behavior of empty init with env variable
os.environ['ASE_AIMS_COMMAND'] = aims_command_alternative
calc = Aims()
assert calc.command == '{0} > {1}'.format(aims_command_alternative, outfilename_default)
assert calc.outfilename == outfilename_default
assert calc.aims_command == aims_command_alternative
# legacy behavior of "proper" command
calc = Aims(run_command=command)
assert calc.command == command
assert calc.outfilename == outfilename
assert calc.aims_command == aims_command
# legacy behavior of an "improper" command
calc = Aims(run_command=aims_command)
assert calc.command == command_default
assert calc.aims_command == aims_command
assert calc.outfilename == outfilename_default
# fixed "command" behavior
calc = Aims(command=command)
assert calc.command == command
assert calc.outfilename == outfilename
assert calc.aims_command == aims_command
# novel way to use aims_command, no specific outfile
calc = Aims(aims_command=aims_command)
assert calc.command == command_default
assert calc.outfilename == outfilename_default
assert calc.aims_command == aims_command
calc = Aims(aims_command=aims_command,
outfilename=outfilename)
assert calc.command == command
assert calc.outfilename == outfilename
assert calc.aims_command == aims_command
# # testing the setters
calc.command = command_default
assert calc.outfilename == outfilename_default
assert calc.aims_command == aims_command
assert calc.command == command_default
#calc.set_aims_command(aims_command_alternative)
calc.aims_command = aims_command_alternative
assert calc.aims_command == aims_command_alternative
assert calc.outfilename == outfilename_default
assert calc.command == '{} > {}'.format(aims_command_alternative, outfilename_default)
calc.outfilename = outfilename
assert calc.command == '{} > {}'.format(aims_command_alternative, outfilename)
assert calc.aims_command == aims_command_alternative
assert calc.outfilename == outfilename
# test writing files
tmp_dir = tempfile.mkdtemp()
water = Atoms('HOH', [(1, 0, 0), (0, 0, 0), (0, 1, 0)])
calc = Aims(xc='PBE',
output=['dipole'],
sc_accuracy_etot=1e-6,
sc_accuracy_eev=1e-3,
sc_accuracy_rho=1e-6,
species_dir="/data/rittmeyer/FHIaims/species_defaults/light/",
sc_accuracy_forces=1e-4,
label=tmp_dir,
)
try:
calc.prepare_input_files()
raise AssertionError
except ValueError:
pass
calc.atoms = water
calc.prepare_input_files()
for f in ['control.in', 'geometry.in']:
assert os.path.isfile(os.path.join(tmp_dir, f))
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