Nano-qmflows

Latest version: v0.14.2

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0.8.3

Changed
* Add the global run_type keyword in the templates

0.8.2

Changed

* Replace `qmflows.utils` with [more-itertools](https://more-itertools.readthedocs.io/en/stable/index.html)

Added
* [smiles_calculator](https://github.com/SCM-NV/nano-qmflows/blob/master/scripts/qmflows/smiles_calculator.py) script to compute molecular properties from smiles.

0.8.1

Changed
* Use [f-strings](https://docs.python.org/3/reference/lexical_analysis.html#f-strings)
* Clean [C++ interface](https://cgithub.com/SCM-NV/nano-qmflows/blob/master/libint/compute_integrals.cc) to [libint](https://github.com/evaleev/libint)

Removed
* Unused code to compile the [C++ interface](https://cgithub.com/SCM-NV/nano-qmflows/blob/master/libint/compute_integrals.cc) to [libint](https://github.com/evaleev/libint)

0.8.0

Fixed

* Passed to libint2 the Cartesian coordinates in Angstrom instead *atomic units*.

0.7.0

New

* Allow to compute charge molecules in the *C2Pk* input.
* Compute the multipole integrals in the center of mass.
* A new variable called ``aux_fix`` has been introduced to change the quality of the auxiliar basis set
for hybrid calculation. The possible values are: "low", "medium", "good", "verygood" and "excellent".
The default value is: verygood.
* Return a ``input_parameters.yml`` file containing the input after all the preprocessing steps.

Change

* The ``path_basis`` variable in the yaml input, points to the folder where all the CP2K basis are located.
By Default this variable points to <Installation>/nac/basis where there are some default basis.

Deleted

* The ``path_potential`` variable has been removed since it is superseded by the ``path_basis``.

0.6.0

New
* Compute the overlap integrals to calculate the derivative coupling and the multipole integrals using [libint2](https://github.com/evaleev/)
* Used `openmp` to compute the integrals in all the available cores
* New dependencies: [eigen](http://eigen.tuxfamily.org/dox/), [highfive](https://github.com/BlueBrain/HighFive/tree/master/include/highfive), [libint2](https://github.com/evaleev/libint/wiki) and [pybind11](https://pybind11.readthedocs.io/en/master/)

Deleted

* Python/Cython implementation of the overlap integrals
* Unused functionality replaced by [libint2](https://github.com/evaleev/)

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