architector-0.0.10

Release includes several additions in functionality and a couple typo/bug fixes

New functionality:

• Ability to label ligType as "haptic" or "sandwich" instead of just "sandwich"
• User-level control of CREST command line options from input "parameters" dictionary
• Handling of non-metal (e.g. Po, As, Sb ...) treatment as metal centers

Bug Fixes/Typos:

• More documentation to Debugging_Guide.ipynb clarifying n_symmetries vs. n_conformers and fix previous incorrect statements.
• Add "benzene" to io_ptable.ligands_dict and fix benzene SMILES typos.

architector-0.0.9

Remove sqlalchemy dependencies that were causing issues.

architector-0.0.8

Add options for forcefield pre-optimization of built complexes. Turned on by adding - 'ff_preopt':True - to the input dictionary parameters.

This option reduces the accuracy of the Generated structures slightly, but encourages the rapid generation of conformers for molecules where long-chain alkyl groups can tend to overlap with each other. For example, molecules with tert-butyl tailing groups.

architector-0.0.7

Release for publication (DOI) in addition to adding features for building non-metal center complexes (e.g. Po/Se/P) as a center.

architector-0.0.6

Updated visualization routines. Bug fix 2d->3d building.

architector-0.0.5

Fix bug in pypi installation not copying over datafiles needed for construction.

architector-0.0.4

Add data repositories to conda distribution

architector-0.0.3

Bug fixes - improved sampling of ligand rotations, actinyls, and xTB vs other electronic structure code tracking of charge and spin.