CAT 0.10.0

• Add more advanced anchor-parsing options.
• Update for AMS 2021.
• Fixed various issues.

CAT 0.9.10

See https://github.com/nlesc-nano/CAT/milestone/6:

• Added the new optional.core.anchor and optional.ligand.functional_groups options,
  which are respectively aliases for the old optional.core.dummy and optional.ligand.functional_groups options.
• Added a new H3O+ .coskf file.
• Added a new template for LogP calculations.
• Enabled tests for Windows.
• Fixed a recent readthedocs failure.
• Improve the conformations of ringed systems; ring-substituents are now treated as fragments.
• For some reason the matplotlib logger is going bananas; its level has been changed from DEBUG (default) to INFO in order to silence it.

CAT 0.9.7

See https://github.com/nlesc-nano/CAT/milestone/4:

• Update the documentation for nlesc-nano/data-CAT#38.
• Relax the pandas version requirement.

CAT 0.9.6

See https://github.com/nlesc-nano/CAT/milestone/3:

• Various Data-CAT related documentation updates.

CAT 0.9.5

See https://github.com/nlesc-nano/CAT/milestone/2:

• Fixed a bug where rdkit molecules were not properly converted into numpy arrays.
• Only perform optional.ligand.optimize.job2 if the preceding UFF optimization finishes without crashing.
• Remove a ligand if its optimization fails (i.e. an exception is raised).
• Fixed an issue where ligand anchoring groups could not be explicitly specified
  docs).
• Improved the conformations of ligands with tri- and penta-valent pnictogen anchors.

CAT 0.9.4

• Fixed an issue where certain AMSJobs would have duplicate keys.
• Fixed an issue where certain ligands weren't exported when constructing multi-ligand quantum dots (see #115).
• Re-enabled tests for Python 3.6 (see #125).

CAT 0.9.3

• Switched from travis to GitHub Actions.
• Added tests using flake8, pydocstyle and doctest.

CAT 0.9.2

• Updated the Data-CAT documentation (see nlesc-nano/data-CAT#23).
• Upped the minimum Sphinx version to 2.1.
• Removed sphinx-autodoc-typehints.
• Removed requirements.txt in favor of .readthedocs.yml.

CAT 0.9.1

• Added a new conceptual DFT (CDFT) workflow to Nano-CAT (nlesc-nano/nano-CAT#57).

CAT 0.9.0

• Moved a number of functions to the nanoutils package.