Mercurial > repos > iuc > package_rdkit_2012_12

changeset 0:7c60f011c70c draft

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Uploaded
author bgruening
date Thu, 15 Aug 2013 03:10:34 -0400
parents
children 2ab9cdc5cd14
files tool_dependencies.xml
diffstat 1 files changed, 47 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/tool_dependencies.xml	Thu Aug 15 03:10:34 2013 -0400
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+<?xml version="1.0"?>
+<tool_dependency>
+    <package name="numpy" version="1.7.1">
+        <repository changeset_revision="74c21f9bdc39" name="package_numpy_1_7" owner="iuc" prior_installation_required="True" toolshed="http://toolshed.g2.bx.psu.edu" />
+    </package>
+    <package name="boost" version="1.53.0">
+        <repository changeset_revision="dbdde1a2d0c5" name="package_boost_1_53" owner="iuc" prior_installation_required="True" toolshed="http://toolshed.g2.bx.psu.edu" />
+    </package>
+
+    <package name="rdkit" version="2012_12_1">
+        <install version="1.0">
+            <actions>
+                <!-- first action is always downloading -->
+                <action type="download_by_url">http://downloads.sourceforge.net/project/rdkit/rdkit/Q4_2012/RDKit_2012_12_1.tgz</action>
+
+                <!-- populate the environment variables from the dependend repos -->
+                <action type="set_environment_for_install">
+                    <repository changeset_revision="74c21f9bdc39" name="package_numpy_1_7" owner="iuc" toolshed="http://toolshed.g2.bx.psu.edu">
+                        <package name="numpy" version="1.7.1" />
+                    </repository>
+                    <repository changeset_revision="dbdde1a2d0c5" name="package_boost_1_53" owner="iuc" toolshed="http://toolshed.g2.bx.psu.edu">
+                        <package name="boost" version="1.53.0" />
+                    </repository>
+                </action>
+
+                <!-- PYTHONPATH_NUMPY is set in the numpy package -->
+                <action type="shell_command">export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:`pwd`/lib/ &amp;&amp;
+                    export PYTHONPATH=$PYTHONPATH:`pwd`/ &amp;&amp;
+                    mkdir build &amp;&amp;
+                    cd build &amp;&amp;
+                    cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF -DPYTHON_NUMPY_INCLUDE_PATH=$PYTHONPATH_NUMPY/numpy/core/include/</action>
+                <action type="shell_command">cd ./build &amp;&amp; make </action>
+                <action type="shell_command">cd ./build &amp;&amp; make install</action>
+
+                <action type="set_environment">
+                    <environment_variable action="set_to" name="RDBASE">$INSTALL_DIR/rdkit</environment_variable>
+                    <environment_variable action="append_to" name="LD_LIBRARY_PATH">$INSTALL_DIR/rdkit/lib/</environment_variable>
+                    <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/rdkit/bin</environment_variable>
+                    <environment_variable action="prepend_to" name="PYTHONPATH">$INSTALL_DIR/rdkit/lib/python2.7/site-packages/</environment_variable>
+                    <environment_variable action="prepend_to" name="PYTHONPATH">$ENV[PYTHONPATH_NUMPY]</environment_variable>
+                    <environment_variable action="append_to" name="LD_LIBRARY_PATH">$ENV[BOOST_ROOT_DIR]/lib/</environment_variable>
+                </action>
+            </actions>
+        </install>
+        <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</readme>
+    </package>
+</tool_dependency>