QMCPACK
Cusp correction file generation when file doesn't exist
When input file contains cuspInfo="ethanol_updet.cuspInfo.xml" but the file doesn't exist, the current code ignores this entry completely and generates a new file "sposet_name+cuspInfo.xml". To me this is a surprising behavior. I would expect the latter behavior only when cuspInfo is empty (not given). If cuspInfo is given, a file named as cuspInfo should be created so my following runs can pick it up.
Any comments to defend the current behavior?
current behavior is just inherited and makes no sense beyond "It worked that way and the level of effort to fix it does not justify the time to fix it"
On Tue, Aug 16, 2022 at 1:39 PM Ye Luo @.***> wrote:
When input file contains cuspInfo="ethanol_updet.cuspInfo.xml" but the file doesn't exist, the current code ignores this entry completely and generates a new file "sposet_name+cuspInfo.xml". To me this is a surprising behavior. I would expect the latter behavior only when cuspInfo is empty (not given). If cuspInfo is given, a file named as cuspInfo should be created so my following runs can pick it up.
Any comments to defend the current behavior?
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Anouar Benali, PhD Leadership Computing Facility Argonne National Laboratory Building 240 Office - 2127 9700 S Cass Av., Argonne Il, 60439 (630) 252-0058
@anbenali do you agree that it is better to generate file named as what cuspInfo provides? I'm trying to figure out a what is the desired behavior.
Definitely!! In batched calculations this is really what you want to have as I had issues where the upset was being calculated for system A while system B was done calculating downdet, so System A picked up downdet of System B because of the poor design... Having the system just pickup the path and the name is the most simple thing to do...