/usr/share/pyshared/ase/tasks/main.py is in python-ase 3.6.0.2515-1.1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 | import os
import sys
import tempfile
import textwrap
import traceback
from ase.tasks.task import Task
from ase.tasks.bulk import BulkTask
from ase.tasks.molecule import MoleculeTask
from ase.tasks.calcfactory import calcnames
usage = """\
Usage: ase [calculator] [task] [options] system(s)
%s
task: 'molecule', 'bulk' or the name of Python script that instantiates
a Task object. Default value is 'molecule'.
systems: chemical formulas or filenames of files containing the atomic
structure.
Try "ase molecule --help" or "ase bulk --help".
"""
def run(args=sys.argv[1:], calcname='emt'):
if isinstance(args, str):
args = args.split(' ')
argsoriginal = args[:]
if len(args) > 0 and args[0] in calcnames:
calcname = args.pop(0)
taskname = 'molecule'
if (len(args) > 0 and
(args[0] in ['molecule', 'bulk'] or args[0].endswith('.py'))):
taskname = args.pop(0)
if len(args) == 0:
sys.stderr.write(
usage % textwrap.fill(', '.join(calcnames[:-1]) +
' or ' + calcnames[-1] +
'. Default value is emt.',
initial_indent='calculator: ',
subsequent_indent=' ' * 12))
return
if taskname.endswith('.py'):
locals = {}
execfile(taskname, locals, locals)
tasks = [task for task in locals.values() if isinstance(task, Task)]
assert len(tasks) == 1
task = tasks[0]
elif taskname == 'bulk':
task = BulkTask()
else:
task = MoleculeTask()
task.set_calculator_factory(calcname)
args = task.parse_args(args)
if task.interactive_python_session:
if '-i' in argsoriginal:
argsoriginal.remove('-i')
if '--interactive-python-session' in argsoriginal:
argsoriginal.remove('--interactive-python-session')
file = tempfile.NamedTemporaryFile()
file.write('import os\n')
file.write('if "PYTHONSTARTUP" in os.environ:\n')
file.write(' execfile(os.environ["PYTHONSTARTUP"])\n')
file.write('from ase.tasks.main import run\n')
file.write('atoms, task = run(%r, %r)\n' % (argsoriginal, calcname))
file.flush()
os.system('python -i %s' % file.name)
return
atoms = task.run(args)
return atoms, task
def main():
try:
run()
except (KeyboardInterrupt, SystemExit):
raise
except Exception:
traceback.print_exc()
sys.stderr.write("""
An exception occurred! Please report the issue to
ase-developer@listserv.fysik.dtu.dk - thanks! Please also report this
if it was a user error, so that a better error message can be provided
next time.""")
raise
|