ReactionMechanismGenerator / ReactionMechanismGenerator/ARC
Deprecated test output? arkane/statmech.py
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- Dominant language
- Python
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Description
Describe the bug
On running make test post install by cloning repository and using conda to create environment, output instructs user to paste results into arkane/statmech.py which does not exist
How to reproduce
make test
Expected behavior
The output, if critical should be automatically written to the file.
However, there is no arkane/statmech.py currently (no arkane/ directory), nor is statmech.py to be found under arc/ or arc/statmech/, so it is not at all clear where this output should be copied (if at all)
Additional context
Relevant output:
Level of theory: level1
Scale Factor for Zero-Point Energies = 0.950
Scale Factor for Harmonic Frequencies = 0.963
Scale Factor for Fundamental Frequencies = 0.925
(execution time: 3)
Level of theory: level2
The following species from the standard set did not converge at this level:
['CO2']
Scale Factor for Zero-Point Energies = 0.980
Scale Factor for Harmonic Frequencies = 0.994
Scale Factor for Fundamental Frequencies = 0.955
(execution time: 5)
You may copy-paste the following harmonic frequencies scaling factor/s to Arkane
(paste in the `freq_dict` under assign_frequency_scale_factor() in arkane/statmech.py):
'level1': 0.963, # [4]
'level2': 0.994, # [4]
Scaling factors calculation for 2 levels of theory completed (elapsed time: 8.5).
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Contributor guide
No contributing guide indexed for this repository
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start by running make test in the cloned ARC repository and capture the scaling-factor output. Search the test and output-generation paths for the arkane/statmech.py reference, then determine the intended destination or wording. Done means the test output no longer points users to a nonexistent file and the relevant tests pass.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- testing
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100