There was a bug in ASE package.
When I tried to read a vasprun.xml
file using ase.io.read
like,
and the vasprun.xml
contains some constraints for atoms, I got the
following message,
Traceback (most recent call last):
File "/Users/kobayashi/src/fitpot/vasprun2fp.py", line 63, in <module>
atoms= read('vasprun.xml',index=0,format='vasp-xml')
File "/Users/kobayashi/src/ase/ase/io/formats.py", line 290, in read
return next(_iread(filename, slice(index, None), format, **kwargs))
File "/Users/kobayashi/src/ase/ase/io/formats.py", line 360, in _iread
for dct in io.read(fd, *args, **kwargs):
File "/Users/kobayashi/src/ase/ase/io/vasp.py", line 451, in read_vasp_xml
constraints.append(FixScaled(cell, i, flags))
UnboundLocalError: local variable 'cell' referenced before assignment
I fixed cell
to cell_init
on a line 451 in ase/io/vasp.py
. Then
now it works fine ;)