Mercurial > repos > bgruening > package_rdkit_2012_12

annotate tool_dependencies.xml @ 11:e5e8ba9d607a

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ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Mon, 27 May 2013 16:56:43 +0200
parents 1211ad297dd7
children 8df0530b1c1c
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1211ad297dd7 ChemicalToolBoX update.
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1 <?xml version='1.0' encoding='utf-8'?>
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2 <tool_dependency>
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3 <package name="numpy" version="1.7.1">
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4 <repository changeset_revision="1aa6410e151b" name="package_numpy_1_7" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
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5 </package>
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6 <package name="boost" version="1.53.0">
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7 <repository changeset_revision="f5b13e56a321" name="package_boost_1_53" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
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8 </package>
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9
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10 <package name="rdkit" version="2012_12_1">
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11 <install version="1.0">
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12 <actions>
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13 <!-- first action is always downloading -->
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14 <action type="download_by_url">http://downloads.sourceforge.net/project/rdkit/rdkit/Q4_2012/RDKit_2012_12_1.tgz</action>
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15
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16 <!-- populate the environment variables from the dependend repos -->
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17 <action type="set_environment_for_install">
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1211ad297dd7 ChemicalToolBoX update.
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18 <repository changeset_revision="1aa6410e151b" name="package_numpy_1_7" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/">
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19 <package name="numpy" version="1.7.1" />
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20 </repository>
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21 </action>
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22 <action type="set_environment_for_install">
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e5e8ba9d607a ChemicalToolBoX update.
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23 <repository changeset_revision="f5b13e56a321" name="package_boost_1_53" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/">
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24 <package name="boost" version="1.53.0" />
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25 </repository>
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26 </action>
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28 <!-- PYTHONPATH_NUMPY is set in the numpy package -->
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29 <action type="shell_command">export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:`pwd`/lib/ &amp;&amp;
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30 export PYTHONPATH=$PYTHONPATH:`pwd`/ &amp;&amp;
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31 mkdir build &amp;&amp;
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32 cd build &amp;&amp;
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33 cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF -DPYTHON_NUMPY_INCLUDE_PATH=$PYTHONPATH_NUMPY/numpy/core/include/</action>
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34 <action type="shell_command">cd ./build &amp;&amp; make </action>
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35 <action type="shell_command">cd ./build &amp;&amp; make install</action>
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36
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37 <action type="set_environment">
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38 <environment_variable action="set_to" name="RDBASE">$INSTALL_DIR/rdkit</environment_variable>
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39 <environment_variable action="append_to" name="LD_LIBRARY_PATH">$INSTALL_DIR/rdkit/lib/</environment_variable>
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40 <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/rdkit/bin</environment_variable>
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41 <environment_variable action="prepend_to" name="PYTHONPATH">$INSTALL_DIR/rdkit/lib/python2.7/site-packages/</environment_variable>
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42 <environment_variable action="prepend_to" name="PYTHONPATH">$ENV[PYTHONPATH_NUMPY]</environment_variable>
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43 </action>
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44 <action type="set_environment">
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45 <environment_variable action="append_to" name="LD_LIBRARY_PATH">$ENV[BOOST_ROOT_DIR]/lib/</environment_variable>
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46 </action>
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47 </actions>
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48 </install>
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49 <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</readme>
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50 </package>
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51 </tool_dependency>