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molssi-seamm / mopac_step Public

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Added CI calculations and better handling of transition states #43

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Added CI calculations and better handling of transition states

Added CI calculations and better handling of transition states #43

Summary
Jobs
- Lint & Docs ubuntu-latest Py3.12
  
  Test macOS-latest Py3.11
  
  Test macOS-latest Py3.12
  
  Test ubuntu-latest Py3.11
  
  Test ubuntu-latest Py3.12
  
  PyPi ubuntu-latest Py3.12
- build
Run details
- Usage
- Workflow file

Usage Workflow file

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