- Cell Manipulation
- Code Support
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.
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