Introducing presto 0.2.0

This release contains substantial refactoring, bug fixes, and new features, and accordingly moves us into 0.2.0.

Refactoring:

Bash scripts are no longer needed for xtb/g16 integration. Instead, subprocess spawns and runs jobs accordingly in temporary directories created and destroyed automatically. Should lower disk usage and increase portability to new systems.
The presto.config file options have changed to require specification of xtb/g16 executables.
A new Controller class was created to supervise running of trajectories and simplify Trajectory classes.
Trajectories now use fasteners.InterProcessLock for lockfiles.
XTBCalculator objects using GFN-FF can store the autogenerated topology file and access it for future runs.
Frames now store their elapsed time once run.

Bugfixes:

Potential computation of forces and energy was incorrect and has been fixed. This was a major bug, and fixing it helps with energy conservation a lot.

New features:

Added boilerplate for Check and Reporter classes to analyze trajectories on-the-fly (to be expanded upon later).
Quasiclassical velocity initialization from transition states is now supported.

Provide feedback