Andreas Tillack

@vlkale @mathialakan Thank you. I look forward testing it out and working on it.

@sisco0 After some internal deliberations amongst our team we decided that we'd like to move forward with both the GH action and Cmake compilation you implemented in one PR. As...

@parazue Your issue sounds similar to #172 - please try to compile with `TARGETS=86`. Seeing that you are aiming to dock 180k ligands, I would also suggest compiling with `OVERLAP=ON`...

@L30nardoSV Great! Do you have a working version of it somewhere? `NUMWI=1` I think might still be buggy (although there shouldn't be any hard requirements for `NUMWI=4`) ... That said,...

@L30nardoSV @diogomart @jeeberhardt Now that I actually finally found time to look over it (sorry for taking close to forever) I actually like it very much :-)

@L30nardoSV Please move it over to travis-ci.com (since the .org version stopped building) so we can get this moving forward :-) EDIT: PR is fine as is I think.

General note: We may still rather want to implement CI's with GitHub actions ...

@L30nardoSV That's great - thank you. I think the only thing missing now is to automatically compare the test run results against reference values (+/- 0.3 kcal/mol maybe) and use...

@sisco0 Carrying around the OpenCL source files externally is not a good alternative. OpenCL sources should be part of the binary - if you can implement 3) please do so.

Thank you, this is a bug in the develop branch. In the main branch NWI>=16. I like your solution and may adopt it here too. On the other hand, In...