CPCM-X Solvation Model Does Not Recognize Abbreviations for DMSO and THF

[chselz]

Description: When using the CPCM-X solvation model in xtb, I’ve encountered an issue where certain common solvents are not recognized by their abbreviations:
When specifying DMSO or THF as solvents, xtb returns an error indicating the solvents are unrecognized.
However, when using the full names dimethylsulfoxide and tetrahydrofurane, the program works as expected.

Expected Behavior:
xtb should recognize both the full names and standard abbreviations (like DMSO and THF) when specifying solvents with CPCM-X.

Actual Behavior:
Abbreviated solvent names DMSO and THF are not recognized in the CPCM-X solvation model.
Full solvent names dimethylsulfoxide and tetrahydrofurane work without issue.

Steps to Reproduce:
Call xtb with the CPCM-X solvation model, specifying DMSO as the solvent.

xtb molecule.xyz --cpcmx dmso

Observe the error indicating that DMSO is unrecognized.
Repeat the command, replacing DMSO with dimethylsulfoxide.

xtb molecule.xyz --cpcmx dimethylsulfoxide

Note that the command works as expected with the full name.

Environment:

xtb version: 6.7.0
OS: AlmaLinux 9.2

Additional Context: The CPCM-X model seems to recognize other solvent abbreviations correctly (e.g., h2o for water). This issue may be specific to certain abbreviations. It would be helpful if abbreviations and full names were supported for these solvents as well.

[TyBalduf]

Related issue in the CPCM-X repo: grimme-lab/CPCM-X#42