- fix#87
- user versioneer for version management
- use tag "vMAJOR.MINOR.PATCH" to indicate release number
- exclude generated files from coverage;
also exclude tests from coverage reporting;
allow use of "# pragma: no cover" to exclude lines of code
from coverage
- configure coverage with entries in setup.cfg (removed
commandline config from workflows/python-package.yml)
- related doc updates
- make docs automatically use current version
(docs use versioneer-based propka.__version__)
- also added @IAlibay to authors (forgotten in previous
PRs #84 and #85)
- generate a sitemap (add sphinx_sitemap to requirements.txt)
- add test_version
Note: Versioneer-generated version is “0-untagged” on the branch where
it is tested so need to add it to a valid result.
* 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)
