BUG: Importing from FHI-aims output
Two small fixes for the import of FHI-aims output files.
-
Where the input files were generated with ASE, the output file reader uses the string "List of parameters used to initialize the calculator:" to identify this and attempts to parse the control parameters. However, the function which does this was removed in commit 9eee8131 and so this leads to an error. For now I have simply removed this check to prevent the error; a more sustainable solution would be to re-implement the parsing functionality.
-
The FHI-aims output includes multiple images in the case of relaxation and MD calculations. I have set the flag accordingly in io/formats.py so that, for example, relaxations can easily be studied with ase-gui.