mispr - v0.0.4

• 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

- Python
Published by rashatwi almost 3 years ago

mispr - v0.0.2

Workflows for materials science computations

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

- Python
Published by rashatwi almost 4 years ago