Open kianpu34593 opened 3 months ago
I would say fall back to a previous version of ASE for now. The espresso calculator is under active development in ASE and changes every now and then. Do you have use cases where you know the conda/PyPI version breaks?
Hi,
It seems like ase has updated their EspressoProfile. The current implementation in asimtools doesn't work anymore.
The current implementation:
The source of the bug is here:
My attempt of fixing it:
Summary:
parallel_info
needs to be a dict type.argv
is a dict now. (e.g. {'srun':'--mpi=pmix'}.binary
is 'pw.x'pseudo_dir
is a path