Closed flongford closed 5 years ago
Some minor updates after integration testing:
Molecule
SimulationProgressEvent
force_gromacs/api.py
MoleculeDataSource
Some minor updates after integration testing:
Changelog
Molecule
andSimulationProgressEvent
added toforce_gromacs/api.py
Molecule
simplified to only act as a container for Gromacs input files, does not contain any parsed information (such as mass, charge etc.)MoleculeDataSource
now simplified to include no processing of Gromacs topology files, this is expected to be introduced as required by the developer