Marco Borelli
Marco Borelli
To start, here is a testing procedure for Siesta: https://github.com/marvel-nccr/ansible-role-aiida/issues/43
This would: * keep all packages up to date (upgrade) * save disk space (autoremove) Questions: * any disadvantages? * do we already do it anywhere? This is also for...
It might be sufficient to change parameter 'charge_density', which is normally set to "./charge-density.dat", to be "./charge-density.hdf5" if appropriate. This value is under `` in the old XML format, and...
The previous `examples` folder was deleted because the scripts were so out-of-date to be more confusing than useful. See #322 and #131 for more context. While the CLI launchers can...
- [x] pw - [ ] cp - [ ] dos - [x] matdyn - [ ] neb - [x] ph - [x] pp - [ ] projwfc - [...
This issue is open-ended and meant for tracking our discussion on the topic. Now we parse both XML and textual output of PW, and then we merge the two sources...
We might want to do some simple checks on the contents on folders and files passed as input, to quickly give a feedback to the user without waiting for the...
A bug introduced in QE 6.3 causes an incorrect printout of the final wall-clock time, when it is >=1 hour and