Version 1.1 Enhancements

I started a webpage for the 1.1 release, listing new features. I know it’s incomplete – since we’ve been working on this ever since branching for 1.0, please add any new functionality to the page:
http://avogadro.openmolecules.net/wiki/Avogadro_1.1.0


Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/

On Tue, Apr 19, 2011 at 11:34 AM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:

I started a webpage for the 1.1 release, listing new features. I know it’s incomplete – since we’ve been working on this ever since branching for 1.0, please add any new functionality to the page:
http://avogadro.openmolecules.net/wiki/Avogadro_1.1.0

I actually have a binary built too, for 1.1.0 as of last night. I
could put it in SF.net in the beta area I added. I think 1.0.2 is
about ready as I have not heard anything back. I have been
streamlining the build process so that new releases should not be such
a big deal.

I would like to get back into a habit of making releases every 3
months. With the 1.1 line of development I think that is reasonable,
marking them as beta so that people know there are some features which
have yet to stabilize.

Marcus

On Apr 19, 2011, at 11:42 AM, Marcus D. Hanwell wrote:

I would like to get back into a habit of making releases every 3
months.

I think we should also automate nightly builds, particularly for Windows. The Mac builds have been very popular, and it’s easy to get testers to validate bug fixes in a nightly build. Since we don’t have many Windows-using developers, this would be a big help with debugging, IMHO.

-Geoff

On Tue, Apr 19, 2011 at 11:45 AM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:

On Apr 19, 2011, at 11:42 AM, Marcus D. Hanwell wrote:

I would like to get back into a habit of making releases every 3
months.

I think we should also automate nightly builds, particularly for Windows. The Mac builds have been very popular, and it’s easy to get testers to validate bug fixes in a nightly build. Since we don’t have many Windows-using developers, this would be a big help with debugging, IMHO.

Yes, I spent a significant part of my weekend battling with Windows,
Visual Studio and the build process. I think I just about have it at
the point where I could create a nightly binary, I just need to get
the rest of the scheduled task stuff up and running. I have a
dedicated system, and an MSDN license now for Windows.

I will try to find the time to finish off some of this work, but I
have more pressing deadlines right now (so it may be a few weeks).

Marcus

Hi all.

Just my usual little point:
in the new wiki link, I read:
“Allows easy selection of particular orbitals (by number or energy) for surface rendering”.

Actually, since its appearance in master, energy always read as “0” for me, in Mac OS X
and Linux. Thought it was a soon to be corrected scaling problem …
This is using gaussian log/fchk files.

But this is a really great addition!

Cheers,

Louis

Le 19 avr. 2011 à 17:34, Geoffrey Hutchison a écrit :

I started a webpage for the 1.1 release, listing new features. I know it’s incomplete – since we’ve been working on this ever since branching for 1.0, please add any new functionality to the page:
http://avogadro.openmolecules.net/wiki/Avogadro_1.1.0


Prof. Geoffrey Hutchison
Department of Chemistry
University of Pittsburgh
tel: (412) 648-0492
email: geoff.hutchison@gmail.com
web: http://hutchison.chem.pitt.edu/


Benefiting from Server Virtualization: Beyond Initial Workload
Consolidation – Increasing the use of server virtualization is a top
priority.Virtualization can reduce costs, simplify management, and improve
application availability and disaster protection. Learn more about boosting
the value of server virtualization. http://p.sf.net/sfu/vmware-sfdev2dev


Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel

Hi.

Although I am really not a Windows expert, I recently tried building Avo in
a Windows XP virtual machine. I always got stuck with to major errors:

  1. zlib1 not found,
  2. mol.h not found.
    Using avogadro-squared branch.

If there is no behavior difference in programming interface between Windows 7
and XP, I feel lost.

Could this be due to differences in Marcus build and how-to in the wiki Windows
build instructions?

Louis

Le 19 avr. 2011 à 17:42, Marcus D. Hanwell a écrit :

On Tue, Apr 19, 2011 at 11:34 AM, Geoffrey Hutchison geoff.hutchison@gmail.com wrote:

I started a webpage for the 1.1 release, listing new features. I know it’s incomplete – since we’ve been working on this ever since branching for 1.0, please add any new functionality to the page:
http://avogadro.openmolecules.net/wiki/Avogadro_1.1.0

I actually have a binary built too, for 1.1.0 as of last night. I
could put it in SF.net in the beta area I added. I think 1.0.2 is
about ready as I have not heard anything back. I have been
streamlining the build process so that new releases should not be such
a big deal.

I would like to get back into a habit of making releases every 3
months. With the 1.1 line of development I think that is reasonable,
marking them as beta so that people know there are some features which
have yet to stabilize.

Marcus


Benefiting from Server Virtualization: Beyond Initial Workload
Consolidation – Increasing the use of server virtualization is a top
priority.Virtualization can reduce costs, simplify management, and improve
application availability and disaster protection. Learn more about boosting
the value of server virtualization. http://p.sf.net/sfu/vmware-sfdev2dev


Avogadro-devel mailing list
Avogadro-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/avogadro-devel

On Tue, Apr 19, 2011 at 2:38 PM, Louis Ricard
louis.ricard@polytechnique.edu wrote:

Hi.

Although I am really not a Windows expert, I recently tried building Avo in
a Windows XP virtual machine. I always got stuck with to major errors:

  1. zlib1 not found,
  2. mol.h not found.
    Using avogadro-squared branch.

If there is no behavior difference in programming interface between Windows 7
and XP, I feel lost.

I think these are the last few bits I am working through on Windows -
reliably locating the DLLs. I have not seen mol.h not found - that
suggests that perhaps Open Babel failed to compile for you (or install
at least).

Marcus

This is exact.
L.

Le 19 avr. 2011 à 20:40, Marcus D. Hanwell a écrit :

reliably locating the DLLs. I have not seen mol.h not found - that
suggests that perhaps Open Babel failed to compile for you (or install
at least).

Marcus

Actually, since its appearance in master, energy always read as “0” for me, in Mac OS X
and Linux. Thought it was a soon to be corrected scaling problem …

It’s because the code doesn’t read orbital energies yet. There’s now the capability using OB 2.3, but it hasn’t been brought up into Avogadro yet. (Actually, it should be done through OpenQube too.)

-Geoff