Mispr

- Support for retrieving molecules from pubchem directly and using them in the workflows
- Support for OPLS 2005 ff by running Maestro in the backend
- Option for charge scaling of ionic species when preparing the lammps data file
- Automatic identification of system element types when creating dump files in lammps simulations

Workflows for materials science computations

**Full Changelog**: https://github.com/molmd/mispr/commits/v0.0.2