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Find attached an ebuild for the Molecular Modelling Toolkit (MMTK) |
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python module. |
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MMTK depends on the Scientific Python and Numerical Python modules, the |
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netCDF libraries, and python2.0 |
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|
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Gentoo philosophical question: Should all dependencies be explicit in |
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the ebuild. |
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In this ebuild, I only explicitly set Scientific Python and python as |
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dependencies as the Scientific python module catches Numeric and netCDF? |
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|
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If any one is interested in testing this out, run |
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python /usr/share/MMTK_beta6/Examples/MolecularDynamics/protein.py |
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after merging. |
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|
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It should run fine, but you will get a warning that "No PDB or VRML |
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viewer defined" |
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(I'm currently working on some ebuilds for viewers that work with MMTK) |
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|
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If you would like to test and give your processor a workout run |
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python /usr/share/MMTK_beta6/Examples/MolecularDynamics/argon.py |
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|
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Note: you will need the file argon.conf.gz (also attached; for some |
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reason this file wasn't included in the tarball) in the directory you |
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run python from (preferably some scratch directory, both tests will |
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create some files containing results). This simulation took 10-15 |
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minutes to run (900 MHz Athlon) |
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|
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Out of curiosity, are there any other Gentoo enthusiasts interested in |
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this kind of stuff? |
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|
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Regards, |
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|
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tod |
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