ase.io.aims.read error when geometry.in file contains constraints on the lattice vectors
When ASE is used in combination with FHI-aims, it seems that there is an implementation missing in the read_aims()
function.
When the geometry.in file contains lines where constraints are set to the lattice vectors, ASE can not read in the file.
The case where atom coordinates are constrained works fine.
Could this additional case be implemented?
Example geometry.in file:
lattice_vector 80.00000000 0.00000000 0.00000000
constrain_relaxation .true.
lattice_vector 0.00000000 80.00000000 0.00000000
constrain_relaxation .true.
lattice_vector -0.02467944 -0.09745961 7.80075524
atom_frac 0.00191646 -0.00026722 -0.09249347 C
atom_frac 0.01764065 -0.00385758 -0.02701153 C
atom_frac 0.01850820 -0.00414491 0.15415826 C
atom_frac 0.00312723 -0.00034778 0.23002738 C
atom_frac -0.01185214 0.00389883 0.07456528 S
...
Example ASE script:
from ase import Atoms
from ase.io.aims import read_aims
structure = read_aims('geometry.in')
Edited by Yannik Schütze