* Fixes#82
* Changes:
* input arguments now reflects the changes made to read_molecule_file in #84
* Writing of pKa file is now optional (default behaviour has been kept). This will be particularly
useful downstream where we would just want to have access to the MoleculeContainer object.
* new test_run file specific for testing run.
* add tests
* add docs
- custom _template/autosummary/module.rst to include docs
for all module :members" (shows up directly after the summary
tables)
- module docs should *not* contain autodocs for members, only general
descriptions and examples
- all files inside api/ are autogenerated whenever sphinx is run
(no need to add to the repository, hence excluded in .gitignore)
starts #69
- basic structure
- RTD theme
- installation
- quickstart (more to do)
- references
- added start page with license and links to repo and issues
- authors in docs: papers and repo contributors (to be discussed)
