***** * Implemented an interface to MATCH_ (Multipurpose Atom-Typer for CHARMM) in Nano-CAT. * Added a workflow for creating CP2K input files with the MATCH-assigned atom types & charges. * Updated the handling of assertions, see ``CAT.assertions.assertion_manager``.
0.5.5
***** * Lowered Python version requirement from >=3.7 to >=3.6.
0.5.4
***** * Minor updates to the logger. * Cleaned up CAT.jobs.py. * ``check_sys_var()`` is now only called if an ADF-specific Job is requirest. * Job hashes are now stored in (and retrieved from) $JN.hash files (plain text). * Added a permanent Database_ instance to .optional.database.db. * Parsing of functional group SMILES_ strings is now carried out during the Schema_ validation. * Updated Data-CAT_ to 0.1.2; changed status from pre-alpha to alpha (see https://github.com/nlesc-nano/data-CAT/pull/13).
0.5.3
***** * Moved Molecule to file exporting (*i.e.* .xyz and .pdb creation) from data-CAT_ to CAT_. * Molecules can now be exported to .mol and .mol2 formats (in addition to .pdb and .xyz format). * Increased the clarity of many exceptions (see https://github.com/nlesc-nano/CAT/issues/45). * Updated the documentation. * Introduced a proper logger (see https://github.com/nlesc-nano/CAT/issues/46). * Updated data-CAT_ to 0.1.1 (https://github.com/nlesc-nano/data-CAT/pull/12) and nano_CAT_ to 0.1.2 (https://github.com/nlesc-nano/nano-CAT/pull/10).
0.5.2
***** * Added more tests. * Added a more explicit error message to ``_smiles_to_rdmol()``.
0.5.1
***** * Documentation update. * Updated to the ligand dissociation module in nano-CAT_ (see https://github.com/nlesc-nano/nano-CAT/issues/1). * Added the ``keep_files`` keyword to the cosmo-rs and ligand dissociation workflows. Default value: ``True``. * See https://github.com/nlesc-nano/nano-CAT/pull/9.