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Avogadro Changelog

What's new in Avogadro 1.2.0

Mar 18, 2017
  • 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

New in Avogadro 1.1.1 (Dec 12, 2013)

  • 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.

New in Avogadro 1.1.0 (Jun 21, 2013)

  • 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

New in Avogadro 1.0.2 (Jun 21, 2013)

  • Fixed issues with newer versions of SIP
  • Import Avogadro automatically in the Python terminal
  • Some fixes/adjustments for newer versions of Open Babel
  • Fixed a bug in the bounds for cubes, now isosurfaces align to molecules in all cases
  • Added picking support in wireframe - enables editing of atoms in this mode
  • Fixed some crashes when drawing with adjust hydrogens on
  • Ensure the GAMESS input generator updates when atoms are added, removed or updated
  • Added some missing entries in the GAMESS input dialog
  • Fixes to the NWChem input generator
  • Add LARGE keyword to MOPAC input files to give full output of MOs
  • Fixed autobonding in animations when rendering in POV-Ray for video
  • Removed some old CMake code that was no longer needed
  • Made Linguist optional for Avogadro builds
  • Fixes for compilation on Windows
  • Fixed a few memory leaks

New in Avogadro 1.0.1 (Jun 21, 2013)

  • Fixed crashes and highlighting in Properties extension
  • Fixed crashes with network extensions when using Qt 4.5.2+
  • Fixed crash on exit if forcefields are missing
  • 3D structures are now downloaded when using Network Fetch
  • Fixed crash in Project Tree Editor
  • Fixed open and save on Windows if non-latin symbols occur in path
  • Fixed saving/loading of last used bond order when drawing
  • Fixed improper behavior of PluginListView (plugin info didn't change on keyboard movements)
  • New supplementary files:
  • New avopkg tool for management of 3rd party plugins
  • File avogadro.prf for integration with QMake build system for 3rd party extension developers
  • Man pages for Unix platforms