v0.5.1

- make multiprocessing optional

v0.5.0

- Add charge argument to QCC calcs
- Bug fixes related to systems with donors/acceptors
- Add System class for managing simulation data

v0.4.0

(Version numbering system switched from two- to three-digits. All two-digit versions are older.)
- Switch QCC engine from ORCA (closed source, academic license, difficult to install using command line) to pySCF (open source, pure python API, easy to install). This was done to facilitate containerization and ease of use in python.
- Overhaul of code structure:
  - Pared down functionality: MorphCT is expected to only calculate mobility (no coarse-graining/fine-graining or device calculations).
  - The only input required is now an atomistic GSD sanpshot with lengths converted to Angstroms and the indices of the atoms in each chromophore. A helper function for determining these indices with SMARTS/SMILES grammar can be found in `morphct.chromophores.get_chromo_ids_smiles`.
  - Much of the API has been changed, but these changes are documented with docstrings for every function and an example notebook (See `examples/morphct-workflow.ipynb`).

Merged in dev (pull request #76)

Dev

Approved-by: Matthew Jones <mattyl.jones@dunelm.org.uk>

MorphCT codebase brought up to PEP8 standard (with line limit of 120 …

…characters), refactored to work as a package, added extensive unit tests to the pipeline (pytest) and added continuous integration support using Shipable and Coveralls.

MorphCT Version 2.2

The final version before splitting MorphCT off into its own package. Includes Voronoi neighbour calculations, fixes for mixed morphology systems, and variable range hopping.

MorphCT Version 2.1

MorphCT now includes infrastructure and code for device simulations of donors and acceptors.

MorphCT Version 2.0

MorphCT has been updated to use python 3.5 (together with HOOMD 1.3). It now also works for generalized systems.

MorphCT Version 1.0

This version is effectively hard-coded for P3HT, and so generalized organic molecules cannot be run using it. It is the version of the code that was used to generate the data in Jones and Jankowski, 2017, Molecular Simulation 43:756-773 (https://doi.org/10.1080/08927022.2017.1296958).