Reading in magres file with >= 100 atoms of a given species
Hi! When trying to read in a .magres
file generated by CASTEP with 100 or more atoms of a given species I get an error. I think it's because the atom index runs into the species label for example it looks something like this:
ms O 96 1.6884840198574801E+02
ms O 97 1.7006278081347153E+02
ms O 98 1.6466575631005759E+02
ms O 99 1.6465193636577834E+02
ms O100 1.6457313620894081E+02
ms O101 1.6468334405976361E+02
ms O102 1.6955139087684600E+02
ms O103 1.6955185566572675E+02
The reader then complains that 1.6457313620894081E+02
is not an int
.
Ideally the .magres format as written out by CASTEP would leave enough formatted padding for bigger systems, but maybe there's an easy fix in the ASE reader in the meantime?