Comments (2)
Yes, that was the idea. Just a small Node that could be implemented eventually.
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is this intended for dataset analysis?
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Related Issues (20)
- expand docker container
- CP2KSinglePoint: support for dftb
- CP2KSinglePoint
- `CP2KSinglePoint`: support Dipole HOT 1
- support torch 2
- JAXMD repeat not working HOT 2
- mace supports yaml config
- Do not circumvent DVC filesystem HOT 1
- use `functools.cached_property`
- Add installation instructions to external codes
- `CP2KCalculator` not compatible with `ase 3.23.0`
- fix disabled test #314
- remove apax
- remove `CP2KYaml`
- GMX Node: save pressure
- loosen lazy loading constraints
- update dockerfile HOT 1
- enable Geom Opt tests HOT 1
- add `ips-mace` and `ips-nequip` and `apax`
- Smiles2Gromacs does not longer work with `mdp` files
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