Nick J. Browning
Nick J. Browning
@jchodera The issue posted by @askusay here: https://github.com/choderalab/openmmtools/issues/459 might also be related.
Hey @ljmartin, I'm not sure if it's simple as a single issue. Both the electrostatics and vdW components are incorrect - you can see this by comparing the figure in...
Has anyone managed to test my code-sample yet?
@andrrizzi thanks for the reply! Yeah I wasn't quite sure which was the best approach - using alchemical_pme_treatment='exact' indeed doesn't provide derivatives wrt. lambda_electrostatics. I tried switching alchemical_pme_treatment='coulomb' using PME...
Thanks for the find, this is a very good point. I'll address this in a PR tomorrow.
I've added these two environment variables to the build process: ``` SPHERICART_PARALLEL_BUILD=ON SPHERICART_JOBS=NJOBS ``` So you can now control the number of build jobs via: ``` SPHERICART_PARALLEL_BUILD=OFF pip install .[torch]...
should be good for review @Luthaf
I’ll try to get this fixed within the next few hours, will keep you updated.
@sirmarcel Could you check that this PR resolves this particular issue for you? https://github.com/lab-cosmo/sphericart/pull/118
OK I'll take another look at this tomorrow and do a deeper dive on whats happening. Thanks for the detailed bug report!