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SPARC-X / SPARC-X-API

GNU General Public License v3.0
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Overwriting of output files (low priority) #43

Closed ltimmerman3 closed 3 weeks ago

ltimmerman3 commented 8 months ago

Describe the bug If more than 100 calculations are run in the same directory (use case, vibrational calcs), the calc number is no longer appended and I believe older files are overwritten.

To Reproduce Most efficiently would be to create a folder of dummy files labeled

Expected behavior Continued appendices corresponding to calc number

alchem0x2A commented 8 months ago

@ltimmerman3 I believe that's an limitation in the SPARC's C-source code as pSPARC->OutputFilename has only 2 digits (https://github.com/SPARC-X/SPARC/blob/c92931afaa4c4cbef1bbc90f7db49e2a259b8f90/src/initialization.c#L1518), but I'd argue it's not a bug (at least in the API) itself.

Personally I prefer to just pass a different directory parameter for each of these calculations, as rerunning a calculation in the same directory (with changes to .ion / .inpt files) may cause some unwanted effects when re-parsing the sparc bundle. I agree to adapt the default that keeps all output files in #42, but for this issue maybe it's better separating into different folders.

ltimmerman3 commented 3 weeks ago

Resolving given discussion