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Add common aliases for various solvents #42

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TyBalduf opened this issue Oct 9, 2024 · 0 comments · May be fixed by #49
Open

Add common aliases for various solvents #42

TyBalduf opened this issue Oct 9, 2024 · 0 comments · May be fixed by #49

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@TyBalduf
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TyBalduf commented Oct 9, 2024 •
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As a convenience, it would be nice if certain solvents could be entered as their common name/abbreviations. This would make things more consistent with xTB, which tends to use these abbreviations.

Some potential names to add to the internal list:

  • dimethylformamide: DMF
  • dimethylsulfoxide: DMSO
  • methylenechloride: dichloromethane, DCM, ch2cl2 (used in xTB)
  • carbondisulfide: cs2 (used in xTB)
  • chloroform: trichloromethane, TCM, chcl3 (used in xTB)
  • tetrahydrofuran: THF
  • diethylether: ether (used in xTB)
  • mcresol: 3methylphenol
  • mesitylene: 135trimethylbenzene
@TyBalduf TyBalduf mentioned this issue Nov 24, 2024
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TyBalduf added a commit to TyBalduf/CPCM-X that referenced this issue Dec 12, 2024
@TyBalduf
Add common solvent aliases to data.f90
09b6f90 
Covers some inconsistencies between the names CPCM-X accepts vs the names xTB accepts.

Resolves grimme-lab#42
@TyBalduf TyBalduf linked a pull request Dec 12, 2024 that will close this issue
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@TyBalduf TyBalduf mentioned this issue Jan 9, 2025
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Add common solvent aliases to data.f90 TyBalduf/CPCM-X
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