Skip to content

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.

Merge request reports