Gaussian inputs for differents computational parameters have same name

[truejulosdu13]

Hi, When trying to generate molecular descriptors for molecules in different solvents, the input generator generates gaussian inputs with a name that is the inchikey and the conformation index. Thus, when trying to launch computations of the same molecules within different solvents the input files are overwritten which causes a problem in the retrieving and uploading processes. I guess it may be possible to add solvent or DFT level information to the input name to avoid this issue but I am not sure if this would cause a problem in the job_retrieving process. All my best, Jules

[beef-broccoli]

confirmed. I'll try to think about a fix

[beef-broccoli]

I think this will apply to more than just the solvent case. For example, if you calculate the same molecule with different basis sets or functionals the same thing will happen. The workaround will be to do calculations with one set of parameters at a time, but it will obviously be annoying when investigating the same molecule with different sets of parameters... It shouldn't affect interfacing with the database though, the upload will be allowed if calculation parameters change.

[beef-broccoli]

the only real solution might be to use completely randomized folder names for each molecules