Fragment Generation for Rings (Number of angles)

Hi,

I'm currently working on V1.1 and was attempting to make a system of benzene, but kept receiving the following error when running a the library_setup.py script.
*********Cassandra setup*********

Cassandra location: /home/nabraham/Cassandra_V1.1/Src/cassandra.exe
Scanning input file...
Number of species found: 1
The MCF file number 1 is: cyclohexane.mcf
Species 1 has 1 fragments
Molecules with rings found. These are:
Species 1 has 1 rings.

Creating input MCF generation file for species 1...
Done...
Running Cassandra to generate MCF files...
At line 1310 of file participation.f90 (unit = 204, file = '▒G▒>')
Fortran runtime error: File already opened in another unit
Done...
Traceback (most recent call last):
File "/home/nabraham/Cassandra_V1.1/Scripts/Frag_Library_Setup/library", line 561, in <module>
temp_rigid.append(nbr_angles == nbr_angles_fixed)
NameError: name 'nbr_angles' is not defined
################################################################

It seems as if there is a problem with the rings when I run this. After attending the workshop last week I used our dimethylhexane problem we did and was able to run the library_setup.py script no problem. Additionally, when I take the cyclohexane example in Examples/GEMC that comes with the V1.1 and run the library_setup.py script I receive a similar error as above. For cyclohexane I use .mcf, .pdb, and .inp provided and use the terminal input specified in the README document to create the species directory.

Each time I run the script I start with a separate directory containing only the .inp, .mcf, and .pdb files. I'm sure this is just an error on my behalf, but unsure why it isn't working on the cyclohexane example provided. Any help would be much appreciated.

Thanks,
Nate Abraham

Ryan,

I did use gfortran, so that's is probably my problem. I know you said V1.2 would be released sometime this week, will you be notifying users as soon as it's available here for download?

Nate