Testing the "sparse" code from the git repository

In order to obtain a copy of the NRLMOL code that uses sparse representation follow these steps:

  1. This first step is optional, I just follow it for commonality (having the codes in a single directory). In your home directory create a directory called "git" , you can acutally call it whatever you want ("codes" is another preferable name), it just tells you where the codes you checkout from the repository will be located, you can checkout copies in any directory you want (and will quickly lose track of where it is), so it is always preferable keep them in a single place.
  2. Run the command git clone git@quantum.utep.edu:sparse.git this connects to the user account called git in our server quantum.utep.edu and gets the code contained in the repository called sparse.git.
  3. It will ask for the password for that account.

Once this finishes, You should have a directory called sparse that will contain the latest copy of NRLMOL that uses sparse representation.
Now you have to modify the file called Makefile the same way you regularly do, that is to adjust it to the system where you will be running the code, the options to modify are:

  • Compilers
  • Compiler flags
  • Compiling rules
  • Linking options

Once you modify it, you just need to execute the command make to compile and build the executable.