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Scaling behavior (Christopher O'Grady): espscaling.pptx
Espresso ASE To-Do List
- become part of ASE svn (need to follow new ASE guidelines)
- dry-run mode to get memory estimate
- record uspp and executable directory in output (and/or svn version, somehow?)
- neb (done)
- constraints interface (needed for neb)
- dos
- to pass ASE constraints to espresso
- dos (done)
- bandgaps (done)bandgaps
- 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
- become part of ASE svn (need to follow new ASE guidelines)
- dry-run mode to get memory estimate
- support kpoint parallelization (and others, e.g. scalapack)done)
- look into other parallelization (openmp, scalapackrecord uspp and executable directory in output (and/or svn version, somehow?)
- documentation/examples (including on ASE website)
- 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)