Nano-qmflows

New

* The user only need to provide an **active_space** and both the `mo_index_range` and `nHOMO` keywords are computed automatically.

* Added fast test to [compute the couplings](https://github.com/SCM-NV/nano-qmflows/blob/master/test/test_coupling.py)

Deleted

* Removed all the Fourier transform for orbitals.

* Removed unused electron transfer functionality.

Changed

* The `nHOMO` and the `kinds` for the *CP2K* input are computed using the [valence_electrons](https://github.com/SCM-NV/nano-qmflows/blob/master/nac/basisSet/valence_electrons.json) from the basis/pseudpotential combination.

* Use a configuration dictionary to around the initial input instead of many arguments functions.

* Import only the most important functions.

Deleted

* Removed all the MPI unused functionality

Changed

* Refactor the [distribute_jobs.py](https://github.com/SCM-NV/nano-qmflows/blob/master/scripts/distribution/distribute_jobs.py) script to split the derivative coupling calculations.

Deleted

* removed `workflow_oscillator_strength`. Use `workflow_stddft` instead

Changed

* Moved `nHomo` keyword to `general_setting`
* Renamed the `ci_range` keyword and replaced it by the *CP2K* keyword `mo_index_range`

New
* Templates to call functionals **pbe** and **pbe0** to compute the Molecular orbitals

Changed

* Replace the `json schemas` with the [schemas](https://github.com/keleshev/schema) library

Added

The following actions were performed:
* Removed nose and pandas dependencies
* Use pytest for testing
* Replace MIT license by Apache-2.0
* Allow only fast tests in Travis
* Added changelog
* made general mergeHDF5 script
* Added Runners: MPI and Multiprocessing(default)
* Introduce new input file (yaml)
* Validate input files with json schemas
* Refactor the workflow API
* Used [noodles==0.3.1](https://github.com/NLeSC/noodles) and [qmflows==0.3.0](https://github.com/SCM-NV/qmflows)


Removed

* Dead code from `workflow_cube`