#33 - Add DFT w/ gradients; MP2, CASSCF, CASCI w/out gradients
Constrained minimizations w/ SHAKE and scipy's SLQSP
Transition dipoles and oscillator strengths
GAFF parameterizer for small molecules -- params = mdt.parameterize(mol)
AM1-BCC and Gasteiger partial charge calculators: mdt.calc_am1_bcc_charges and
mdt.calc_gasteiger_charges
Add PDB database and biomolecular assembly support for mmCIF files
#72 - Add moldesign.guess_formal_charges and moldesign.add_missing_data
Excited and multi-state property calculations with CAS methods
Rename build_bdna to build_dna_helix and give access to all NAB helix types

OTHER ENHANCEMENTS

#78 - moldesign now imports much more quickly
Add GAFF energy model to automate small molecule parameterization
Change Example 2 to show an absorption spectrum calculation
Add Example 4 on protein MD with a small ligand
Add Example 5: on constrained minimization and enthalpic barriers
Add Tutorial 3: QM data analysis
Show changelog and version check in the mdt.about() (aka mdt.configure) widget
Change moldesign.tools and moldesign.helpers modules into more rationally organized subpackages
mdt.set_dihedral can be called with two atoms in the same way as mdt.dihedral
Explicit parameter created to store wavefunction guesses
Better access to density matrix in wavefunction objects
Improved parsing support for PDB and mmCIF files

BUGFIXES

#61 - fixed a KeyError when parsing PDBs with metal centers or ions
#74 - Add function to create PDB files with correct TER records (used for TLeap input)
Better handling of chains with non-standard residues
mdt.add_hydrogens no longer creates structures with separated residues
Fix sign of dihedral gradient
Charge quantities now mostly have the correct units

Assets 2

Releases: Autodesk/molecular-design-toolkit

v0.8.0rc8