Public bug reported:
Avogadro 1.1.0 has been released, this is the changelog:
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.
Download page:
https://sourceforge.net/projects/avogadro/files/avogadro/1.1.0
** Affects: avogadro (Ubuntu)
Importance: Undecided
Status: New
** Tags: upgrade-software-version
** Tags added: upgrade-software-version
--
You received this bug notification because you are a member of Desktop
Packages, which is subscribed to avogadro in Ubuntu.
https://bugs.launchpad.net/bugs/1155529
Title:
[new-upstream]Avogadro 1.1.0
Status in “avogadro” package in Ubuntu:
New
Bug description:
Avogadro 1.1.0 has been released, this is the changelog:
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.
Download page:
https://sourceforge.net/projects/avogadro/files/avogadro/1.1.0
To manage notifications about this bug go to:
https://bugs.launchpad.net/ubuntu/+source/avogadro/+bug/1155529/+subscriptions
--
Mailing list: https://launchpad.net/~desktop-packages
Post to : desktop-packages@lists.launchpad.net
Unsubscribe : https://launchpad.net/~desktop-packages
More help : https://help.launchpad.net/ListHelp
