Mercurial > repos > bgruening > package_rdkit_2013_03
changeset 5:72792a51a161
Uploaded
author | bgruening |
---|---|
date | Sat, 11 May 2013 17:06:41 -0400 |
parents | b4ad35a9c82a |
children | 47d6e7c385f3 |
files | tool_dependencies.xml |
diffstat | 1 files changed, 46 insertions(+), 0 deletions(-) [+] |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/tool_dependencies.xml Sat May 11 17:06:41 2013 -0400 @@ -0,0 +1,46 @@ +<tool_dependency> + <package name="numpy" version="1.7.1"> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="ec80bba4bccb" prior_installation_required="True" /> + </package> + <package name="boost" version="1.53.0"> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="f4209b50c801" prior_installation_required="True" /> + </package> + + <package name="rdkit" version="2013_03_2"> + <install version="1.0"> + <actions> + <!-- first action is always downloading --> + <action type="download_by_url">http://rdkit.googlecode.com/files/RDKit_2013_03_2.tgz</action> + + <!-- populate the environment variables from the dependend repos --> + <action type="set_environment_for_install"> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_numpy_1_7" owner="bgruening" changeset_revision="ec80bba4bccb"> + <package name="numpy" version="1.7.1" /> + </repository> + </action> + <action type="set_environment_for_install"> + <repository toolshed="http://testtoolshed.g2.bx.psu.edu/" name="package_boost_1_53" owner="bgruening" changeset_revision="f4209b50c801"> + <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=$LD_LIBRARY_PATH:`pwd`/lib/ && + export PYTHONPATH=$PYTHONPATH:`pwd`/ && + mkdir build && + cd build && + cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF -DPYTHON_NUMPY_INCLUDE_PATH=$PYTHONPATH_NUMPY/numpy/core/include/</action> + <action type="shell_command">cd ./build && make </action> + <action type="shell_command">cd ./build && make install</action> + + <action type="set_environment"> + <environment_variable name="RDBASE" action="set_to">$INSTALL_DIR/rdkit</environment_variable> + <environment_variable name="LD_LIBRARY_PATH" action="append_to">$INSTALL_DIR/rdkit</environment_variable> + <environment_variable name="PATH" action="prepend_to">$INSTALL_DIR/rdkit/bin</environment_variable> + <environment_variable name="PYTHONPATH" action="prepend_to">$INSTALL_DIR/rdkit/lib</environment_variable> + </action> + </actions> + </install> + <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</readme> + </package> +</tool_dependency>