Inti Pelupessy
Inti Pelupessy
sorry for getting to this late - I think this solution is ok (is there anything against it?)
partly fixed
that should work now (https://github.com/omuse-geoscience/omuse/commit/39defa291751f7fe849cb623a8c4b884091067f8)
do you remember the precise files that gave problems? (ie maybe they are also patched now)
I used the same setup I think as in your benchmarks: ```-c gwbse.gw.mode=G0W0 dftpackage.auxbasisset=aux-def2-tzvp gwbse.ranges=full```
just changing the gw.mode to evGW slows it down tremendously, but similar speedup for tcmalloc, eg. 1250 vs 1900 sec (for 2 core test)
but there are a lot of other options (some of which I am testing) - any particular suggestions for things to try?
I am testing with benzene here (also doing tests with naphtalene); (indeed I figured that evGW has lot of repeat of the same calls) exact has same pattern (550s vs...
yea, I think the option is fixed now
this needs #22.