Brian Puchala

Results 67 comments of Brian Puchala

Thank you for the report, I'll address this.

It looks like the necessary macro `ax_cxx_compile_stdcxx_17.m4` is missing from the repository. Until this is updated you can download it from [here](https://www.gnu.org/software/autoconf-archive/ax_cxx_compile_stdcxx_17.html) and put it in `build-aux/m4`. Note that for...

I think the seeming inconsistency in (1) is arising because the hull queries have a selection input argument that defaults to MASTER, which is changing in the process of the...

The min-energy or min-deformation metics allow breaking ties if >1 structures map to the same configuration, to decide which properties to use. In this case, no successful mapping is being...

I'd like to improve the mapping error information when I can. I think the main ways that it fails now are (i) the min_va_frac / max_va_frac / max_vol_change / fix_lattice...

> I chose canonical, but why the output also has grand canonical swaps? In the canonical calculations, as a setup step before the calculation begins, grand canonical swaps are used...

> -- Check: For existing calculations -- calculations already complete. This seems to be saying that the run is complete. Is there another error? > Wondering where the newly-generated configs...

I think the "already complete" issue is probably that you need `"incremental_conditions"` to have `"temperature" : -10.0`. > And how to check or query those newly generated configs? Are they...

I took a try with your example input and I see there that there is a bug preventing the configurations that have been stored in the hall of fame from...