simplify write_MultiFstatAtoms_to_fp() output format
Description
The current header format of write_MultiFstatAtoms_to_fp()
is quite inconvenient:
%% GPS[s] a^2(t_i) b^2(t_i) ab(t_i) Fa(t_i) Fb(t_i)
where Fa, Fb are complex numbers, i.e. two columns each. np.genfromtxt
and other popular text file readers of course assume one column name per column. Way too many special characters, too. New format after this patch:
%% GPS[s] a2 b2 ab Fa_re Fa_im Fb_re Fb_im
API Changes and Justification
Backwards Compatible Changes
-
This change introduces no API changes -
This change adds new API calls
Well, a file format change is similar to an API change in that it may break external scripts. But this has never been a popular option, and I'll send a heads-up to the 2 other users on the planet that I know of.
Backwards Incompatible Changes
-
This change modifies an existing API -
This change removes an existing API
Review Status
Part of an unreviewed code package. Simple approval from @karl-wette should suffice.