Installation Instructions

Download

To make a local database that can be used with EON, VTSTTools or as a standalone package, a read only copy of the code can be anonymously checked out of the subversion repository with the following command:

svn co https://theory.cm.utexas.edu/svn/kdb
        

If you are a developer, you can checkout the code using the command (replace $USER with your username on theory):

svn co svn+ssh://$USER@theory.cm.utexas.edu/svn/kdb
        

Dependencies

Required:

Optional:

These are needed only to host your own remote database on your own server.


Environment Variables

Once you have a local copy of the code, include the top directory to your $PYTHONPATH, and add bin to $PATH. For example, if the code was installed in your home directory:

export PYTHONPATH=$HOME/kdb:$PYTHONPATH
export PATH=$HOME/kdb/bin:$PATH
        

To avoid repeating this step on future logins, consider adding these lines in your .bash_profile file (or another start-up script that sets your environmental variables).

Note:


Compilation

From the top directory, go into the kdb/ subdirectory and locate the Makefile. Then, execute the following command:

make
                

Notes:

Testing

After compilation from the kdb/ subdirectory, go to ../test/, and execute test.py with these parameters:

./test.py local  # local kdb test
./test.py remote  # remote kdb test

./test.py clean  # remove the newly made test files (optional)
                        

Verify that all tests pass. For the local KDB test, additional outputs and error messages are written to test.log.


Command Line Usage

[dbtype] should be replaced with either "local" or "remote" (without the quotes).

Query

kdb_[dbtype]_client.py query <structure file>
                        

Insert

kdb_[dbtype]_client.py insert <reactant structure file> <saddle structure file> <product structure file> <optional commands>
                        

Optional command line arguments include:

Last updated: 08/21/2022