Kjell Jorner

This effectively breaks the use of stdlib as a dependency of conda-forge builds on MacOS, where GFortran 9.3.0 is the current [default](https://anaconda.org/conda-forge/gfortran_osx-64).

@wclodius2 nothing it turns out. I was fetching stdlib with the CMake example [here](https://github.com/fortran-lang/stdlib-cmake-example) and apparently the standard compiler flags for stdlib are not retained in this procedure. I could...

@awvwgk I'm a bit confused about how to use conda-forge-installed stdlib with fpm?

As a follow up to this issue - is it possible to change the `maxTautomers` and `maxTransforms` when using the `TautomerQuery`? I can't seem to find that option.

@greglandrum I created an issue #5332. Unfortunately, my C++ skills are non-existent so cannot help out on this.

I tested harvesting the ASCII file and it is OK if not very convenient. The ASE actually has a convenience function that might be useful that points to some type...

If you have access to Gaussian, [xtb-gaussian](https://github.com/aspuru-guzik-group/xtb-gaussian) solves exactly that problem.

That is a good idea. Recently I have also been using [PySCF](https://pyscf.org/user/geomopt.html), which allows you to create a custom energy/gradient function and uses [pyberny](https://github.com/jhrmnn/pyberny) or [geometric](https://github.com/leeping/geomeTRIC) as backends. geometric has...

I agree that an internal TS optimizer would be of great value to the community. Especially as it would cut down the overhead associated with communicating with external programs.

What I have done in the past is to use bond order cutoffs to define the graph rather than covalent radii + distances. A quick xtb calculation can bed used...