[ase-users] system_changes always indicates everything has changed

Ellad Tadmor tadmor at umn.edu
Mon Jan 8 18:31:15 CET 2018


Hello--

According to the documentation on adding new calculators (
https://wiki.fysik.dtu.dk/ase/development/calculators.html), the argument
"system_changes" contains a "list of what has changed since last
calculation. Can be any combination of these six: ‘positions’, ‘numbers’,
‘cell’, ‘pbc’, ‘initial_charges’ and ‘initial_magmoms’."

However, I am finding that system_changes always contains all of the six
possibilities listed above whether or not they have changed. Is this a
known issue, or could I be doing something wrong?

Thanks,

Ellad Tadmor
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20180108/5a3d9e83/attachment.html>


More information about the ase-users mailing list