Symmetry number estimations not always accurate

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#49 4 comments 0 reactions 0 assignees View on GitHub

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Assessment

Difficulty
4/5
Estimated time
3-5 days
Newbie friendliness
28/100
Issue type
Bug
Clarity
Mostly clear
Activity status
Stale
Tech stack
python
Domain
backend

Research direction

Reproduce the ethane example through autotst.species.Conformer.calculate_symmetry_number() and inspect how it calls RMG's symmetry package. Compare the reported C1 result with the expected symmetry number of 6, then investigate whether the current package or an alternative can produce the correct value. Done means the example returns the expected result and the affected behavior is covered by an appropriate check.

Written by the indexing model from the issue text.

Description

Symmetry numbers calculated using RMG's symmetry package tend to result in incorrect estimations of symmetry numbers. Below is an example of ethane which should have a symmetry number of 6. This issue arose when creating PR #48. Some investigation into alternate packages may remedy this.

In [1]: from autotst.species import Conformer                                                                                

In [2]: conf = Conformer("CC")                                                                                               

In [3]: conf.calculate_symmetry_number()                                                                                     
symmetry.py:253 write_input_file INFO Symmetry input file written to ./CC.symm
symmetry.py:219 parse INFO Point group: C1
Out[3]: 1
Dominant language
Python
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