Comments (2)
HI @giovannipizzi ,
done!
from aiida-lammps.
Thanks!
from aiida-lammps.
Related Issues (20)
- Preparation for aiida 2.x compatibility HOT 12
- Modification of structure to work for Lammps HOT 10
- Change name of Arrays that does not conform to AiiDA naming convention HOT 1
- Add tests for the new base calculation HOT 1
- dump keyword HOT 2
- minimize.energy_tolerance: 0 HOT 2
- Add possibility to run any LAMMPS script HOT 6
- Naming of `CalcJob` plugins HOT 3
- Handling of the restarfile HOT 2
- Adding CODECOV token explicitly to avoid issues with the github actions HOT 5
- Removal of deprecated features HOT 3
- Example for running from file missing HOT 1
- :ok_hand: Expanding the list of required values in the `LammpsPotentialData` HOT 1
- :books: Update README.md HOT 1
- :books: Docs: Documentation overhaul HOT 4
- Remove unnecessary inputs from the calculation HOT 1
- :recycle: Add warnings and errors to the parsing HOT 5
- Return non zero exit code if LAMMPS errors out in the raw calculation HOT 2
- Add an explicit way to get extra retrieved files in the calculations HOT 3
- Make release 1.0.0 HOT 1
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