Cannot find total energies in XTB output files

Describe the bug When running an XTB geometry optimisation, a CouldNotGetProperty(energy) error is raised, despite the total energy being available in the XTB output file. Looking at the source-code in XTB.py (191-199) the line containing the total energy in the output file is expected in autodE to be in capitals (i.e. TOTAL ENERGY), but in the .out file is lowercase ‘total energy’. Changing this line locally on the source code fixes the big.

To Reproduce

mol = autode.Molecule(name='test', smiles='FC1=CC=C(NC(N2CCCC2)=O)C=C1C3=NC4=NC=C(N5CCOCC5)N4C=C3')
mol.optimise(method=ade.methods.XTB())

This raises a CouldNotGetProperty error

Expected behavior The energy to be located, and the optimisation to complete normally

Environment

• Operating System: MacOS Monterey 12.2.1
• Python version: 3.9.6
• autodE version: 1.2.1
• XTB version: 6.4.1

Additional context

[awvwgk]

Redirecting the standard output will not necessarily work around the problem, we had this problem in crest (see https://github.com/grimme-lab/crest/issues/73#issuecomment-964562499). A safer fix would be setting the GFORTRAN_UNBUFFERED_ALL=1 environment variable on MacOS Monterey.

I heard homebrew was able to patch this issue in their GFortran, but I’m not aware whether this has been fixed in conda-forge’s GFortran yet (and requiring a rebuild of xtb). I created a homebrew tap for xtb at https://github.com/grimme-lab/homebrew-qc, which might provide a fixed version of xtb for MacOS.

[t-young31]

Thanks @awvwgk for suggesting the fix and @matthewtoholland for reporting this. This is now merged into master 😄