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import pickle
from argparse import ArgumentParser
from pathlib import Path
import numpy as np
from ase.utils.filecache import MultiFileJSONCache
description = """
Convert legacy pickle files from ASE vibrations calculations to JSON.
Pickles are no longer supported for file storage.
WARNING: Only run this command on trusted pickles since unpickling
a maliciously crafted pickle allows arbitrary code execution.
Indeed that is why pickles are no longer used.
"""
def port(picklefile):
picklefile = Path(picklefile)
name = picklefile.name
vibname, key, pckl = name.rsplit('.', 3)
assert pckl == 'pckl'
cache = MultiFileJSONCache(picklefile.parent / vibname)
obj = pickle.loads(picklefile.read_bytes())
if isinstance(obj, np.ndarray): # vibrations
dct = {'forces': obj}
else: # Infrared
forces, dipole = obj
assert isinstance(forces, np.ndarray), f'not supported: {type(forces)}'
assert isinstance(dipole, np.ndarray), f'not supported: {type(dipole)}'
dct = {'forces': forces, 'dipole': dipole}
outfilename = cache._filename(key)
if key in cache:
del cache[key]
cache[key] = dct
print(f'wrote {picklefile} ==> {outfilename}')
def main(argv=None):
parser = ArgumentParser(description=description)
parser.add_argument('picklefile', nargs='+')
args = parser.parse_args(argv)
for fname in args.picklefile:
port(fname)
if __name__ == '__main__':
main()
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