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madscatt / zazzie

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GNU General Public License v3.0
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TAMC to Python 3 #145

Open madscatt opened 1 year ago

madscatt commented 1 year ago

Remove non-used extensions and update the code and required dependencies to Python 3.

madscatt commented 1 year ago

Graph traversal may be broken

File "/home/curtisj/anaconda3/lib/python3.9/site-packages/sassie/simulate/torsion_angle_monte_carlo/monte_carlo_utilities/tamc_utilities/graph_traversal.py", line 200, in traverse_graph_for_pivot for child in graph[pivot[1]]:

for k,v in some_dict.items() in python 3 is the same as for k,v in some_dict.iteritems() so that part is okay.

test for graph_traversal.py (with existing if name == ""main" clause fails ... there is an error due to an expected int in a range that is, in python 3, a float. wasn't an issue in python 2. Makes one wonder about all the other parsing that may be in error.

for i in range(number_of_bonds_this_line): TypeError: 'float' object cannot be interpreted as an integer

Need to set up a side by side python 2 -versus- python 3 object to object comparison.