ghemical  most recent diff

View the most recent changes for the ghemical port at: ghemical.darwinports.com/diff
Scroll down toward the bottom of the page to get installation instructions for ghemical.
The raw portfile for ghemical 2.95 is located here:
http://ghemical.darwinports.com/dports/science/ghemical/Portfile
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# $Id: Portfile 32538 2008-01-07 16:03:38Z simon macports.org $

PortSystem 1.0

Name: ghemical
Version: 2.95
Category: science
Platform: darwin
Maintainers: simon
Description: Ghemical is computational chemistry package
Long Description: Ghemical is a computational chemistry software package written in C++ and released under the GNU GPL. The program has GUI based on GTK+2 and supports quantum mechanical and molecular mechanic models, with geometry optimization, molecular dynamics, and a large set of visualization tools. Ghemical relies on external code to provide the quantum-mechanical calculations - MOPAC provides the semi-empirical MNDO, MINDO, AM1, and PM3 methods, and MPQC methods based on Hartree-Fock calculations.

Homepage: http://www.bioinformatics.org/ghemical/
master_sites ${homepage}download/current/
checksums md5 262d546d7ceca078d0e12a99211d3734 sha1 ac9419292554103f2b9bc7be8dfc921906134351 rmd160 866cb26b7980d9cdfc1f73ddc03240df583ded20

depends_build port:pkgconfig

depends_lib port:gtk2 port:libglade2 port:gtkglext port:openbabel port:libghemical port:liboglappth

configure.args --enable-gamess --enable-shortcuts --enable-openbabel

If you haven't already installed Darwin Ports, you can find easy instructions for doing so at the main Darwin Ports page.
Once Darwin Ports has been installed, in a terminal window and while online, type the following and hit return:

%  cd /opt/local/bin/portslocation/dports/ghemical
%  sudo port install ghemical  
Password: 

You will then be prompted for your root password, which you should enter. You may have to wait for a few minutes while the software is retrieved from the network and installed for you. Y ou should see something that looks similar to:

--->  Fetching ghemical
--->  Verifying checksum for ghemical
--->  Extracting ghemical
--->  Configuring ghemical
--->  Building ghemical with target all

--->  Staging ghemical into destroot

--->  Installing ghemical

- Make sure that you do not close the terminal window while Darwin Ports is working. Once the software has been installed, you can find further information about using ghemical with these commands:

%  man ghemical
%  apropos ghemical
%  which ghemical
%  locate ghemical

 Where to find more information: