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
MoleculeandSimulationProgressEventadded toforce_gromacs/api.pyMoleculesimplified to only act as a container for Gromacs input files, does not contain any parsed information (such as mass, charge etc.)MoleculeDataSourcenow simplified to include no processing of Gromacs topology files, this is expected to be introduced as required by the developer