toxtran
toxtran
@awvwgk, i'm going to drop this PR since running of omd took too much time for us. Does anyone have interest on it?
@Gygnus6, you can produce assembler of LAPACK for later compilation it in QNX. It should work.
It does not support such keyword. See the list of possible keywords here: https://github.com/grimme-lab/xtb/blob/f02873e4dc4a3070f355eaf9db37e90a8a0123c4/src/set_module.f90#L2526-L2553
I can reproduce, but I do not know why it is happening
JFYI: in GCC 13.4, there is a bit different codegeneration for default assignments. Some issues related to this are in xtb
> What does the MALLOC_PERTURB_ do? It fills new memory allocations with some non-zero patterns. It is useful to detect non-initialized variables.
@awvwgk , `--buildtype=debug` may be ok. It would be nice to check `--buildtype=release` since higher level of optimizations can break incorrect code.
> actively used feature of xtb Do you have statistics about CPCM-X + xtb combination? > We are currently working on new solvation models, There is GBSA solvation model which...
How can I test?