Michele Ceriotti
Michele Ceriotti
Berlios shut down and let sketchmap.berlios.de dead. I moved it physically here, but the pages should be migrated to use JavaScript.
Currently all engine/ objects have an associated input/ object that deals with input and writing the checkpoint file. Perhaps the code would be cleaner and more readable if the input...
**Summary** In the process of benchmarking and speeding up the [i-pi](http://ipi-code.org) engine, we noticed a couple of performance improvements that need to be applied to the LAMMPS client routines, that...
**Summary** In the process of preparing a new release of [i-pi](http://ipi-code.org) we realized that the client-side implementation in LAMMPS have some issues that introduce unnecessary overheads. These are not really...
There are many applications for which it's interesting to be able to assign weights to the atoms - from alchemical weighting models to experimental structures with partial occupations. It would...
Tagging @felixmusil who seemed interested. Challenge here would be to reuse as much as possible the CUDA code @nickjbrowning wrote for libtorch. The whole concept is to keep the codebase...
I think this is another good use case and it'd be nice to show a boilerplate example of usage.
There's a lot of potential in the interaction between the chemiscope widget and a notebook interface. Currently this is mostly based on exposing a traitlet interface for settings. There are...