qcscine/molassembler: Release 1.0.0

Added

• Add Conan support
• Explicit definition of which headers make up the public API in the tutorial-like documentation
• Molecule canonicalization: After canonicalization, isomorphism checks reduce to an identity comparison.
• GraphAlgorithms.h for public graph algorithms. Currently contains only a graph distance BFS algorithm
• A doc target that builds the Doxygen documentation, which is now more extensive and contains the beginnings of a tutorial
• Many parameters of Distance Geometry can now be altered by passing a non-defaulted Configuration object.
• Isomer predicate and generator header Isomers.h
• Higher-level editing functionality in Editing.h
• More shapes up to icosahedron and cuboctahedron (size 12)
• Continuous symmetry, shape measures
• Experimental SMILES Parser

• Python bindings

  • Molecule instances integrate nicely with notebooks using _repr_svg_
  • Doctested examples

Changed

• The PRNG Engine is seeded directly instead of a wrapper object that helps with generating random numbers. The PRNG engine is part of molassembler's public interface instead of the sublibrary temple. The engine is constructed on first use.
• Molassembler's validation and analysis binaries are no longer built by default (see CMake options)
• Add BSD-3 license marker to all files and a checker script
• Adopt Scine code conventions regarding namespace formatting
• Enclose temple, shapes, and stereopermutation sub-libraries in molassembler namespace