Kjell Jorner
Kjell Jorner
### Description I encounter some errors when trying to cross-compile stdlib on conda-forge for MacOS/Arm64. Specifically, it has to do with the test for f18errorstop, which does not work in...
**Is your feature request related to a problem? Please describe.** On the C++ side, you can give a list of tautomers to `TautomerQuery`. From Python this possibility is missing. This...
Element 118 (Oganesson) is absent from the periodic table (and probably other places as well). I would guess this is due to presence of the dummy atom with atomic number...
GFN-FF optimization of a simple organometallic complex fails with NaN gradient norm. This seems to be a bit random as running the calculation sometimes works and sometimes fails. [test.zip](https://github.com/grimme-lab/xtb/files/6786652/test.zip)
Double hybrid calculations with Gaussian are currently not parsed correctly. I attach one example of this. Currently, we get the energy from the line: > SCF Done: E(RDSDPBEP86) = -851.035605442...
It would be great to be able to set random seeds for reproducible conformer searches. Probably this would propagate to being able to set random seeds for MD simulations in...
We've encountered a case where we want to run a reaction with explicit hydrogens. From what I can see, the default behavior of rdchiral is to strip them at the...
Synchronization is obviously great for many purposes, but sometimes this is not something that you want. Take this example where I want to give input and (long) output in separate...
When parsing a geometry with atoms for which there are no covalent radii, the program will crash. Here is an example with the xyz attached: ``` geom = berny.geomlib.readfile("xtb.xyz") intcoords...
Handles the situation where no input coordinates are present in the Gaussian log file read by LocalForce. @rlaplaza, I think this fixes #53 by implanting what you suggested: - Setting...