AlexandriaChemistry / AlexandriaChemistry/ACT
Inconsistent molprop files are not detected as they should.
Abierto
enhancement
- Lenguaje dominante
- C++
- Estrellas
- 18
- Forks
- 3
- Merge medio
- 42 min
- PR fusionados (30 d)
- 12
Descripción
A molprop file that contains dimers of type A#B but where the coordinates are swapped to B#A will not be detected by ACT. As a result, the molecules will have nonsensical coordinates leading to incorrect results.
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