Giacomo Fiorin

I agree on both points.

Answering your last point (before the issue gets closed when #585 is merged) parallelization over atoms is desirable, but will take some refactoring. Remember that we are dealing with a...

> Couldn't the same purpose be achieved by a more portable test? Namely try to open the file, and if not `good()` we give up. > > Second question: will...

> Both good points. In that case, rather than reinventing the wheel or making the tests more complex for GROMACS, we could perhaps recognize that `load_coords()` is really intended for...

Looking at the state of the history a squash-merge (i.e. merging all commits into one commit) may be appropriate when this PR is ready. The conflict is near the function...

P.S. I tried resolving the conflicts in the `meta_reflection_squash` branch.

Sounds good. You could also start from `meta_reflection_squash`

> Hi @giacomofiorin! It seems there is no change to the SMP related code, but maybe I miss somethign. If a cvc reuses other ones, how does the SMP work?...

> Thanks! I am working on `linearCombination` and `customColvar` at first, and they are supposed to reuse all other CVCs. In my opinion, all CVCs should be reusable. Maybe we...

Also, `linearCombination` and `customColvar` are cheap enough that we can always run them at the end, outside of SMP (the same as the polynomial superposition code in `colvar::collect_cvc_values()`). So it...