c2x futures

What changes are expected in future versions of c2x? TCM is used as a test-bed for new features before they make a public release, and things currently in development include:

Better Quantum Espresso support

The development version can read pwscf's .xml and its charge-density.dat (if not HDF5). It also has slightly improved support for pwcsf's .in files, including the ability to write them with fractional atomic co-ordinates.

Symmetry Snapping

The development version gives access to SPGlib's standardize_cell(no_idealize=1), and can also combine standardize_cell(no_idealize=0) with a transformation back to a snapped version of one's original cell.


The development version reads pseudpotential information from a CASTEP .check file, and can write it out to a .cell file.