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Define conformer_sp_level #766

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Define conformer_sp_level #766

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JintaoWu98
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  1. We can now calculate the sp value after the conformer job by defining the level of theory in conformer_sp_level.
  2. All the conformer xyzs from the conformer job will be processed here.
  3. Save the conformers_after_optimization.txt using the updated level of theory and energies specified in conformer_sp_level, if it is defined.

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codecov bot commented Sep 15, 2024

Codecov Report

Attention: Patch coverage is 37.14286% with 22 lines in your changes missing coverage. Please review.

Project coverage is 74.05%. Comparing base (fb16f4a) to head (0577e94).

Files with missing lines Patch % Lines
arc/scheduler.py 23.52% 13 Missing ⚠️
arc/main.py 50.00% 4 Missing and 3 partials ⚠️
arc/plotter.py 33.33% 1 Missing and 1 partial ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #766      +/-   ##
==========================================
- Coverage   74.09%   74.05%   -0.04%     
==========================================
  Files         101      101              
  Lines       28005    28025      +20     
  Branches     5860     5867       +7     
==========================================
+ Hits        20749    20755       +6     
- Misses       5787     5799      +12     
- Partials     1469     1471       +2     
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Use the `xyzs` from the conformer job to run `sp` jobs. 

Save the `conformers_after_optimization` using the updated level of theory and energies.
@JintaoWu98 JintaoWu98 force-pushed the conf_opt_level branch 2 times, most recently from 47882b1 to 0577e94 Compare September 16, 2024 11:08
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