Polverone
Now celebrating 21 years of madness
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Anyone with a Mac OS X machine willing to give remote access?
I am hoping to get remote access to a Mac OS X machine with development tools installed in order to compile some open source chemistry software. I am
a regular user of the quantum chemistry programs NWChem and Psi4. I have a lot of experience compiling them under Linux, but I would like to build
versions for OS X users. Building them is non-trivial and unfortunately nobody is currently offering pre-built binaries for OS X.
I have tried without success to talk some OS X users through compiling NWChem on a Mac. I don't know if the build system is broken on OS X or if the
chemists trying to use the program just aren't experienced enough with compiling software from source code.
I don't need to be able to install software systemwide, but I would need the system owner to be willing to install Xcode tools and possibly other
software dependencies. I could work with remote desktop access or shell access through SSH. All I can offer in return is crediting you for your
contribution (if you wish) on the download page I would set up after building the software. Finally, if I find someone willing to work with me on
this, I would also need beta testers willing to try my software builds on their Macs.
Please post in the thread if you have questions/comments, or send me a U2U if you're ready to collaborate. Thanks!
PGP Key and corresponding e-mail address
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Gearhead_Shem_Tov
Hazard to Others
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I'd be willing to host your development, as long as we can work out a schedule for when you need me near my machine. I'm in Adelaide, South Australia,
and if you're in the Pacific NW, that puts me 16.5 hours ahead of you (or 7.5 hours behind, but the next day).
What version of xcode would you need? I'm running Mavericks on a newish iMac (late 2012). I don't do heaps of command line stuff, but I am familiar
with bash and X.
-Bobby
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Brain&Force
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I only have Windows machines, so I'm curious, are there binaries for Windows as well?
At the end of the day, simulating atoms doesn't beat working with the real things...
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Texium
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I'm a lot closer as far as time zones go, but my computer would probably not be preferable, as it's an early 2009 model and running Lion. (Mavericks
seems prone to screwing up older machines like mine)
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arkoma
Redneck Overlord
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Well. This is turning into an interesting project; always wondered about "hackintoshing" and as I just put a 1tb drive in my laptop, soon as I get
OSX d/l'ed and my USB drive HFS+ formatted we'll see what happens 
EDIT--going to put OSX on my OLD HDD and just swap it out (two screws and 15 seconds)
[Edited on 7-11-2014 by arkoma]
"We believe the knowledge and cultural heritage of mankind should be accessible to all people around the world, regardless of their wealth, social
status, nationality, citizenship, etc" z-lib
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Polverone
Now celebrating 21 years of madness
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Wow, I'm getting more responses than I expected! So I'm going to post some general questions/information here in the thread:
Questions:
How compatible are the different OS X releases? If I build a command line application on Mavericks, will it run on older OS X releases? If nobody
knows from prior experience I'll have to do some Googling or perhaps invite volunteers with older OS X installs to do some testing.
Which version of Python does Mavericks come with by default? Same question applies for older OS releases. Psi4 is crucially built on Python, and
NWChem has optional but highly desirable scripting capabilities when you build it with Python support. We'll need to install development headers for
Python on the development machines if they aren't installed by default.
Information:
NWChem is my first target, because although it is officially supported on OS X I don't think any of the core developers are regularly using it, so it
is more likely to need special attention to get it built.
Here are the official instructions for building NWChem on OS X:
http://www.nwchem-sw.org/index.php/Compiling_NWChem#Compilat...
You'll see that they are out of date. We want basically the same tools installed, though newer, to set up the development machine.
Here's an account of someone who managed to build a mostly-successful newer NWChem binary on OS X last year:
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id868...
Here's someone who was really struggling to build NWChem on OS X this year:
http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id132...
I ultimately didn't have enough information to solve this person's problem. That's what made me want access to a Mac and made me want to produce
binaries for people who don't want to fool around with Makefiles.
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Polverone
Now celebrating 21 years of madness
Posts: 3186
Registered: 19-5-2002
Location: The Sunny Pacific Northwest
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Mood: Waiting for spring
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No, sadly Windows is less well supported for quantum chemistry programs than Unix-like platforms. I am currently uploading a Linux virtual machine
that contains optimized, installed, ready-to-run chemistry and chemoinformatics software: Cinfony and all its optional components, the latest NWChem
and ECCE, and the latest Psi4. I wasn't planning on writing anything about it publicly until I finished the next stage, which is adding a higher level
interface to guide calculations, but if you're adventurous you will be able to start using the software in unvarnished expert mode today. I'll update
this post when the upload is finished.
EDIT: Here's the virtual machine:
http://www.sciencemadness.org/cc/vchem-wheezy.ova
It was created in VirtualBox. It may be possible to import in VMWare also.
It is a 64 bit Debian Wheezy system with current, optimized versions of NWChem, Psi4, ECCE, and Cinfony installed. There is one user account, Niels
Bohr, and the account password is science. If you start ECCE the initial login password is also science.
Here is a tutorial on using NWChem with ECCE:
http://verahill.blogspot.com/2012/03/using-ecce-to-run-nwche...
Videos illustrating recently added ECCE features:
http://ecce.emsl.pnl.gov/support/movie_index.shtml
NWChem documentation:
http://www.nwchem-sw.org/index.php/Release64:NWChem_Document...
Cinfony home page:
http://code.google.com/p/cinfony/
This VM comes with all of the Cinfony supported toolkits except for the commercial JChem.
Psi4 tutorial, manual, and github:
http://sirius.chem.vt.edu/psi4manual/latest/tutorial.html
http://sirius.chem.vt.edu/psi4manual/latest/index.html
https://github.com/psi4/psi4public
Note that the command to run Psi4 on this virtual machine is 'psi', not 'psi4'. The psi command performs some necessary library setup operations
before invoking psi4.
All of this is probably quite useless unless you have some prior exposure to computational chemistry! This virtual machine is presently useful
only to experienced or adventurous users of computational chemistry.
[Edited on 7-12-2014 by Polverone]
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arkoma
Redneck Overlord
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Polverone, have my Mountain Lion (atkios ml2) image and added HFS+ capability to gparted--waiting on my brother-in-law get home as he has an 8 gig USB
stick
"We believe the knowledge and cultural heritage of mankind should be accessible to all people around the world, regardless of their wealth, social
status, nationality, citizenship, etc" z-lib
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phlogiston
International Hazard
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Mavericks 10.9.3 has python 2.7.5
Leopard 10.5.8 has python 2.5.1
Snow Leopard 10.6.8 has python 2.6.1
[Edited on 11-7-2014 by phlogiston]
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"If a rocket goes up, who cares where it comes down, that's not my concern said Wernher von Braun" - Tom Lehrer |
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Polverone
Now celebrating 21 years of madness
Posts: 3186
Registered: 19-5-2002
Location: The Sunny Pacific Northwest
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Mood: Waiting for spring
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Thanks, phlogiston. I guess that means that binaries I create on Mavericks won't work on earlier OS releases if I link in Python. I might be able to
do one with-Python build and one without-Python to enable earlier OS users to still access most of the NWChem functionality.
PGP Key and corresponding e-mail address
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arkoma
Redneck Overlord
Posts: 1763
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Location: On a Big Blue Marble hurtling through space
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Quote: Originally posted by arkoma  | | Polverone, have my Mountain Lion (atkios ml2) image and added HFS+ capability to gparted--waiting on my brother-in-law get home as he has an 8 gig USB
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Stupid penguins...............They are really difficult to 'chicken-wing' and subdue at times because of their short wings!! *sigh*.
This OSX hackintosh thing is starting to get personal LOL--you'll have a full operating release of NWChem for OSX up b4 these birds mind me, methinks
"We believe the knowledge and cultural heritage of mankind should be accessible to all people around the world, regardless of their wealth, social
status, nationality, citizenship, etc" z-lib
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