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zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
18 stars 10 forks source link

Smiles2Gromacs does not longer work with `mdp` files #335

Open PythonFZ opened 2 months ago

PythonFZ commented 2 months ago

https://github.com/zincware/IPSuite/blob/8d3818105c30f014dd9514135f24a2414a009e67/ipsuite/configuration_generation/gmx.py#L278-L281

DVC raises an unhelpful error when passing a non-serializeable file as params_path.