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Fix #57: Add energy validation for ORCA output files #60

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Fix #57: Add energy validation for ORCA output files #60

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@manvirsingh01 manvirsingh01 commented Jan 23, 2026 •
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Fix ORCA file handling error in CondensedConceptualDFT.from_file()

This PR fixes #57, where ORCA-generated .wfn and .mkl files caused a runtime crash when loaded using CondensedConceptualDFT.from_file().

Issue

ORCA output files do not include total energy information. However, get_dict_energy() assumed molecule.energy was always present, leading to the following error:

TypeError: unsupported operand type(s) for +: 'NoneType' and 'float'

Solution

  • Added explicit validation in get_dict_energy() to check whether molecule.energy is None
  • Raises a clear and user-friendly ValueError explaining the limitation
  • Guides users to prefer .fchk files or alternative conversion workflows
  • Added a dedicated test case to cover this scenario

Changes

  • chemtools/toolbox/utils.py: Added energy availability validation
  • chemtools/toolbox/test/test_utils.py: Added regression test for missing energy data

Testing

  • Syntax and static checks passed
  • Full test suite requires the optional horton dependency

@manvirsingh01
Fix theochem#57: Add energy validation for ORCA output files
bbd77b7 
- Added validation in get_dict_energy() to check if molecule.energy is None
- Raises clear ValueError with guidance for users using ORCA files (.wfn, .mkl)
- Added test case for the new validation
- ORCA files don't contain total energy, so users are directed to use .fchk files
@manvirsingh01 manvirsingh01 mentioned this pull request Jan 23, 2026
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