ReactionMechanismGenerator / ReactionMechanismGenerator/ARC

Deprecated test output? arkane/statmech.py

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Type: Bug
Dominant language
Python
Stars
51
Forks
25
Avg merge
4d 5h
Merged PRs (30d)
15

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).

Miniconda 3 on Fedora Rawhide

Contributor guide

No contributing guide indexed for this repository

First steps

  1. Read the whole issue, then the project's contributing guide.
  2. Comment on the issue to say you are picking it up — it saves two people doing the same work.
  3. Fork the repository and make your change on a branch.
  4. 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

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