Problem in read_espresso_out
In line 169 of ase/io/espresso.py, I had to modify:
for image_index in image_indexes:
to
for image_index in [image_indexes]:
otherwise the following error was thrown:
File "/home/u/---/anaconda3/lib/python3.8/site-packages/ase/io/espresso.py", line 169, in read_espresso_out
for image_index in image_indexes:
TypeError: 'int' object is not iterable
image_indexes was taking the linenumber of the last optimized coordinate and it wasn't working for iteration in this line. Maybe it works in some other python version, mine is 3.8.5.
Maybe I did something I wasnt supposed, but I dont think so, I called with the following lines:
out1="out.Zn.vc-relax"
with open(out1) as f:
relaxed=read_espresso_out(f)
for r in relaxed:
print(r.positions)