J. George
J. George
@gpetretto thanks for reviewing and testing!
Sound good @esoteric-ephemera !
@utf I had just looked for the constant in the code base and only found it showing up twice: https://github.com/search?q=repo%3Amaterialsproject%2Fatomate2+VDW_KERNEL_DIR&type=code I am currently not sure how and where it should...
Sorry for closing. This was a mistake from my side.
@arosen93 thanks! I now have to find time to test it. Any other suggestions for approaches without db are also highly appreciated. HPCs in Europe and especially their comoute nodes...
Yes, thank you. We have interacted in the meantime. I think we can close this!
Hi @utf @davidwaroquiers , I wanted to raise this point again. It might be worth considering a middle ground solution for smaller workflows, potentially with another type of store. jf-remote...
@Andrew-S-Rosen thanks for linking this!
Yeah. Should hopefully be possible soon. OpenMM tests behave weird again. Will try to fix them and then see....
Thank you @kaueltzen ! Is this answer sufficient for you, @JPBergsma ? I would close the issue then.