Marcus D. Hanwell

I totally agree, and think we should favor representations in this form. There is some push back as it is then necessary to do some work indexing into the arrays,...

I share some of @dgasmith's concerns, what I think we are looking for is a spec that can be implemented using an off the shelf JSON parser. Optimizing for hand-written...

Ancient bug, but fixed in https://github.com/OpenChemistry/avogadroapp/pull/363 where the MainWindow should be on the stack, and then the plugin instances should have a parent passed in. Verified that destructors are called...

The tests were never designed to be run standalone, I am shocked it works as well as you say. I don't really understand the desire to build the tests against...

You are not wrong, but the tests were never designed with this use case in mind and I don't think we should be obligated to change them to accommodate this...

I was just looking into this as we are using the 3.1.1 release in the Avogadro superbuild. The fix already applied resolves this issue for me. I could use a...

As I look at the linker logic I am struck that we could end up trying to use multiple linkers, I was thinking that we might add an option to...

> You're suggesting `ARROW_LINKER=gold|mold|lld` or something instead of `ARROW_USE_LD_GOLD`/`ARROW_USE_MOLD`/`ARROW_USE_LLD`, right? I'm OK with it. (I don't have a strong opinion for this.) > Yes, just to ensure we only request...

I spent quite a bit of time trying to get `gau2grid` to to electron density and molecular orbitals - I never got it to produce anything useful, and it seems...

@cjh1 yes, the way it is configured is documented in the ansible code we developed in the Phase I DOE project, mongochemdeploy. I want to move it to use PyBind11...