Crystal field suite for python. It allows to calculate energy levels, bulk properties and neutron scattering intensities on basis of crystal field calculations.

What is this repository for?¶

Currently this is just alpha release, many functions are missing. Contact us

Our roadmap

Finish integration with BFK from PcPhase (https://doi.org/10.1007/BF01313943), currently not public
Finish hybridization with phonons (https://doi.org/10.1103/PhysRevLett.49.1588), currently not public
Integration to PIP repository
Specific heat calculation (schottky contribution)
Integration of simulated annealing
GUI (based on QT)

Installation¶

Download the source code and run example.py

Documentation¶

Documentation is available at TODO, or can be built using sphinx by navigating to the doc/ folder and executing make html; results will be in the doc/_build/ folder.

To ask questions you may create a Bitbucket issue.

Contributions¶

Contributions may be made by submitting a pull-request for review using the fork-and-pull method on Bitbucket. Feature requests and bug reports can be made using the Bitbucket issues interface.

Copyright & Licensing¶

Disclaimer¶

THE SOFTWARE IS PROVIDED “AS IS”, WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.