Right now, all calculations done with DFTBML requires the calculations to be performed within the DFTBML directory, which is inconvenient when data/input files may be located elsewhere in the system. To support flexible pathing and running calculations wherever the user would like, some changes need to be made to the way the code is organized right now. Specifically:
From a high-level, these changes seem pretty easy to do and would just require all relative paths are handled correctly. This is a good starting point for migrating DFTBML into more of a cohesive general-purpose package than a collection of many sub-packages that all do specific things.
Right now, all calculations done with DFTBML requires the calculations to be performed within the DFTBML directory, which is inconvenient when data/input files may be located elsewhere in the system. To support flexible pathing and running calculations wherever the user would like, some changes need to be made to the way the code is organized right now. Specifically:
__init__.pyfilebenchtop.pyto allow for specifying working directory pathsanalyze.pyto allow for specifying working directory pathsFrom a high-level, these changes seem pretty easy to do and would just require all relative paths are handled correctly. This is a good starting point for migrating DFTBML into more of a cohesive general-purpose package than a collection of many sub-packages that all do specific things.