minimal functionality

Version 0.4.0 (25/02/2019)

Changed

• Moved all the functionality to build and analysis quantum dot structures to their own repo
• Moved molkit functionality to PLAMS

v0.3.0

19/10/2018

Added

• Quantum Dots builder functionality

Changed

• Use noodles==0.3.1 and plams==1.2
• Replace nose with pytest
• Imported only the core functionality of the library
• Used intra-package-references
• Used __all__ to limit exposed fuctionality

Removed

• Dead code related to all noodles API
• All the import *
• Dead code from components including PES

Fixed

• Job manager issue when removing a SCM job

PEP8 style improvements

v0.2.1

Testing the gh-pages deployment

Stable version 0.2

Tutorials:

• A basic tutorial and a more advance one are available as jupyter notebooks.

New Features:

• Molecular kit tools molkit.
• Most of the functionals for DFT are available as generic keywords.

First release

Interfaces are available to the following quantum packages:

• ADF
• CP2K
• DFTB (as implemented in the ADF simulation suite)
• DIRAC
• GAMESS-US
• ORCA

Features:

• Introducing the molkit molecule manipulation suit (based on RDKit).
• Dependencies between computations is handled using the noodles library.
• Execution of the quantum packages is done by the Plams library.
• Sets of defaults are defined as templates to generate input.

Technical notes:

• Atom numbering starts from 1.
• Python >= 3.5 is required.
• Quantum packages are assumed to be installed and reachable.