ORCA standalone example: atom_list not defined

[sarah-allec]

Hello,

I am trying to run the example in PyFrag/host/standalone/orca/, but I get the following error (with previous output):

 ===============================================================================
 *  Pyfrag 2019.02                                                             *
 *  Streamlining your reaction path analysis!                                  *
 *                                                                             *
 *  Author: Willem-Jan van Zeist                                               *
 *
 *                                                                             *
 *  Find the manual at http://www.few.vu.nl/~wolters/pyfrag/                   *
 *  For some examples on how to use PyFrag, see the examples directory.        *
 *                                                                             *
 *  E-mail for PyFrag: LP.Wolters@vu.nl                                        *
 ===============================================================================

 ====================== PyFrag Is Initializing =================================

 ====================== Read print statements ==================================
Traceback (most recent call last):
  File "pyfrag.py", line 508, in <module>
    alist_length = len(atom_list)
NameError: name 'atom_list' is not defined

The only thing I changed was in pyfrag.py, I added the path to my ORCA executable and loaded openmpi in new_adf():

        f.write('module load openmpi')
        f.write('/global/cscratch1/sd/sallec/orca_5_0_2_static/orca ' + orca_input + '>' + orca_output)

Any help regarding this issue is greatly appreciated! 😊

Sarah