Mercurial > repos > bgruening > package_rdkit_2012_12

annotate tool_dependencies.xml @ 15:a08df50089e2

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
ChemicalToolBoX update.
author Bjoern Gruening <bjoern.gruening@gmail.com>
date Tue, 23 Jul 2013 00:51:20 +0200
parents 2560d8a02782
children 4663c03127f7
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
10
1211ad297dd7 ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 9
diff changeset
1 <?xml version='1.0' encoding='utf-8'?>
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
2 <tool_dependency>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
3 <package name="numpy" version="1.7.1">
15
a08df50089e2 ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 14
diff changeset
4 <repository changeset_revision="a0f0a86440ca" name="package_numpy_1_7" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
5 </package>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
6 <package name="boost" version="1.53.0">
11
e5e8ba9d607a ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 10
diff changeset
7 <repository changeset_revision="f5b13e56a321" name="package_boost_1_53" owner="bgruening" prior_installation_required="True" toolshed="http://testtoolshed.g2.bx.psu.edu/" />
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
8 </package>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
9
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
10 <package name="rdkit" version="2012_12_1">
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
11 <install version="1.0">
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
12 <actions>
3
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
13 <!-- first action is always downloading -->
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
14 <action type="download_by_url">http://downloads.sourceforge.net/project/rdkit/rdkit/Q4_2012/RDKit_2012_12_1.tgz</action>
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
15
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
16 <!-- populate the environment variables from the dependend repos -->
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
17 <action type="set_environment_for_install">
15
a08df50089e2 ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 14
diff changeset
18 <repository changeset_revision="a0f0a86440ca" name="package_numpy_1_7" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/">
3
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
19 <package name="numpy" version="1.7.1" />
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
20 </repository>
11
e5e8ba9d607a ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 10
diff changeset
21 <repository changeset_revision="f5b13e56a321" name="package_boost_1_53" owner="bgruening" toolshed="http://testtoolshed.g2.bx.psu.edu/">
3
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
22 <package name="boost" version="1.53.0" />
462464e73ad9 Uploaded
bgruening
parents: 2
diff changeset
23 </repository>
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
24 </action>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
25
5
11cf08dfb0e8 Uploaded
bgruening
parents: 4
diff changeset
26 <!-- PYTHONPATH_NUMPY is set in the numpy package -->
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
27 <action type="shell_command">export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:`pwd`/lib/ &amp;&amp;
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
28 export PYTHONPATH=$PYTHONPATH:`pwd`/ &amp;&amp;
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
29 mkdir build &amp;&amp;
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
30 cd build &amp;&amp;
5
11cf08dfb0e8 Uploaded
bgruening
parents: 4
diff changeset
31 cmake .. -DBOOST_ROOT=$BOOST_ROOT_DIR -DCMAKE_INSTALL_PREFIX=$INSTALL_DIR/rdkit/ -DRDK_INSTALL_INTREE=OFF -DPYTHON_NUMPY_INCLUDE_PATH=$PYTHONPATH_NUMPY/numpy/core/include/</action>
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
32 <action type="shell_command">cd ./build &amp;&amp; make </action>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
33 <action type="shell_command">cd ./build &amp;&amp; make install</action>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
34
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
35 <action type="set_environment">
7
5685fab7ecc2 Uploaded
bgruening
parents: 6
diff changeset
36 <environment_variable action="set_to" name="RDBASE">$INSTALL_DIR/rdkit</environment_variable>
8
87b2d2831a31 Uploaded
bgruening
parents: 7
diff changeset
37 <environment_variable action="append_to" name="LD_LIBRARY_PATH">$INSTALL_DIR/rdkit/lib/</environment_variable>
7
5685fab7ecc2 Uploaded
bgruening
parents: 6
diff changeset
38 <environment_variable action="prepend_to" name="PATH">$INSTALL_DIR/rdkit/bin</environment_variable>
8
87b2d2831a31 Uploaded
bgruening
parents: 7
diff changeset
39 <environment_variable action="prepend_to" name="PYTHONPATH">$INSTALL_DIR/rdkit/lib/python2.7/site-packages/</environment_variable>
9
884c95a27e40 Uploaded
bgruening
parents: 8
diff changeset
40 <environment_variable action="prepend_to" name="PYTHONPATH">$ENV[PYTHONPATH_NUMPY]</environment_variable>
8
87b2d2831a31 Uploaded
bgruening
parents: 7
diff changeset
41 <environment_variable action="append_to" name="LD_LIBRARY_PATH">$ENV[BOOST_ROOT_DIR]/lib/</environment_variable>
0
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
42 </action>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
43 </actions>
4686baed8eb2 Uploaded
bgruening
parents:
diff changeset
44 </install>
1
0ec8472503bf Uploaded
bgruening
parents: 0
diff changeset
45 <readme>Compiling rdkit requires cmake, python headers, sqlite3, flex and bison.</readme>
0ec8472503bf Uploaded
bgruening
parents: 0
diff changeset
46 </package>
10
1211ad297dd7 ChemicalToolBoX update.
Bjoern Gruening <bjoern.gruening@gmail.com>
parents: 9
diff changeset
47 </tool_dependency>