...
- merge branch with espresso trunk
- become part of ASE svn (need to follow new ASE guidelines)
- dry-run mode to get memory estimate
- understand failing espresso tests
- record uspp and executable directory in output (and/or svn version, somehow?)
- neb (done)
- constraints interface to pass ASE constraints to espresso
- dos (done)
- bandgaps (done)
- separation of site-specific code from ASE code (including site-specific "scratch") (done)
- make beef errors accessible from ASE
- beef self-tests integrated with espresso self-tests
- support kpoint parallelization (done)
- look into other parallelization (openmp, scalapack)
- documentation/examples (including on ASE website)
- fix popen warnings on suncat3
- can we eliminate os-dependent stuff, like grep/egrep/sed?
- eliminate need for calc.stop() with multiple calculations (done)
- get work function without dumping out the electrostatic cube file? (chuan has tools for this)
- dipole correction goes in the middle of unit cell by default (in python, chuan makes sure it goes in the biggest gap) (done)