soprano

Soprano

A Python library to crack crystals by Simone Sturniolo

Copyright (C) 2016 - Science and Technology Facility Council

Soprano is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.

Soprano is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.

You should have received a copy of the GNU Lesser General Public License along with this program. If not, see <http://www.gnu.org/licenses/>.

Modules

analyse	Contains all modules, classes and functions relevant to analysing collections after calculations have been performed.
calculate	Contains all modules, classes and functions relevant to calculating properties of existing structures and collections, from basic ones to energetic and spectroscopic properties.
collection	Contains all modules, classes and functions relevant to handling, loading or randomly generating collections of structures.
data	Module containing tabulated data
hpc	Classes and functions useful to run calculations on huge cluster systems (High Performance Computation).
measure	measure.py
nmr	Contains classes, modules and functions useful for basic NMR analysis.
optional	optional.py
properties	Contains classes, modules and functions relevant to Properties, a catch-all term for things we might want to extract or calculate from Atoms and AtomsCollections.
rnd	random.py
scripts
selection	selection.py
utils	utils.py