Avogadro 1.2.0

This release marks a new stable release of Avogadro. It fixes countless bugs and adds important new features as we work on Avogadro v2.

Key Updates with 1.2.0:

• Support for the ORCA quantum chemistry package, thanks to Dagmar Lenk, including input generation and output parsing
• Improved support for MO calculations, including orbitals with F, G, H, and I angular momentum, thanks to Dagmar Lenk and Albert DeFusco
• Support for exporting VRML models of atoms, bonds, surfaces, and orbitals (e.g. for 3D printing), thanks to Ethan Pavolik
• Support for perceiving molecular symmetry on Mac and Linux using the libmsym library (i.e., Properties -> Symmetry), thanks to Marcus Johansson
• Updated links to the new Avogadro website, manual, and discussion forum
• Fixed support for compiling with the Eigen3 library up to version 3.2.8
• Improved support for space groups through spglib
• Updated translations, now including over 25 languages in addition to English
• Fixed a bug downloading from the Protein Data Bank
• Fixed a bug fetching molecules from the network, including the "chemical by name"
• Fixed a bug when naming molecules from the NIH chemical resolver website

We anticipate several more new releases of Avogadro v1 before we finish Avogadro 2.0 at the end of 2016.

Avogadro 1.1.1

Avogadro 1.1.1 was released on December 11, 2013.

What's New

This release marks the second of a new set of development “beta” releases of Avogadro, for adventurous users and programmers. It's stable enough for day-to-day use--we use it ourselves. That said, we expect there are bugs, missing features, and we do not yet recommend it for Linux distributions to package, since the programming interfaces may still change before 1.2.0 is released.

Most importantly, we seek community feedback as to needed features, bug reports, and anything else. Thanks!

The following list includes some of the changes since Avogadro 1.1.0.

Interface

• Rudimentary support for retinal display Macs

Tools

• Support for manual adjustment of the view

Commands / Extensions

• DNA/RNA builder
• Simple LAMMPS input generator for water
• PSI4 input generator added
• Fixed QTAIM to work on Windows

Rendering / Display

• Updated gl2ps snapshot

Known Issues & Limitations

None at this time.

Avogadro 1.1.0

Avogadro 1.1.0 was released on September 12, 2012.

What's New

This release marks the first of a new set of development “beta” releases of Avogadro, for adventurous users and programmers. It's stable enough for day-to-day use--we use it ourselves. That said, we expect there are bugs, missing features, and we do not yet recommend it for Linux distributions to package, since the programming interfaces may still change before 1.2.0 is released.

Most importantly, we seek community feedback as to needed features, bug reports, and anything else. Thanks!

The following list includes some of the changes since Avogadro 1.0.3.

Interface

• Support for “growing” molecules by inserting a fragment in place of a selected hydrogen atom
• Searches PubChem for an IUPAC name using the “Molecular Properties” command
• Custom atomic colors, atomic radii, and atom and bond labels.

Tools

• Support for adding centers of mass and centers of geometry using the selection tool

Commands / Extensions

• A new Crystallography extension provides significantly improved functionality for dealing with crystal structures, including:
• Perception of space groups
• Adjusting coordinates by “symmetrizing” them
• Fractional coordinate editing
• Scaling unit cells by volume
• Reducing to a primitive unit cell
• Viewing along Miller planes
• Generating surfaces and slabs with arbitrary Miller planes

• A new crystal library, (“Import -> Crystal”) including over 480 files across 20 types of crystals
• All elements
• Common oxides, sulfides, III-V semiconductors, etc
• Most common structure types

• New builder options
• Invert chirality
• Nanotube builder based on TubeGen
• Enlarged fragment library (over 380 fragments, 76% increase!)

• New Orbital window
• Allows easy selection of particular orbitals (by number or energy) for surface rendering
• Display of orbital energies (where supported)
• DIsplay of orbital symmetries (where supported)

• Improved orbital/surface support
• Support for GAMESS-US and GAMESS-UK formats
• Support for the Molden file format
• OpenQube project

• Improved Cartesian editor
• Allows copy/paste from a variety of computational chemistry packages

• New computational chemistry interfaces including:
• ABINIT, contributed by Prof. Matthieu Verstraete
• Dalton
• GAMESS-UK, contributed by Jens Thomas
• Terachem

• Support for Bader's Atoms-In-Molecule analysis, using QTAIM, contributed by Prof. Eric Brown, of Loyola University, Chicago

Rendering / Display

• New orthographic display

• New color plugins:
• Color by SMARTS -- match a given Daylight SMARTS pattern

Known Issues & Limitations

None at this time.