foxtran
foxtran
Hello! I'm implementing Fortran bindings and I noticed that there is no simple way to get TRACY_HAS_CALLSTACK variable without including TracyCallstack.h which is C/C++ source code and can not be...
Usage of Tracy on public machines can be dangerous since another Tracy's user can catch client session and theoretically get a control on execution of client code. So, it would...
Hello! As I can see, at the current moment only shared-memory applications are supported (the applications have the same address space). Some applications work on distributed memory (just like client-server...
This PR adds the image `dgemm_snb_1thread.png`, originally from [xianyi/xianyi.github.com](https://github.com/xianyi/xianyi.github.com/blob/master/OpenBLAS/dgemm_snb_1thread.png), directly to the repository. The original link is currently unavailable, which results in a broken image (displayed as a question mark)...
After merging https://github.com/tblite/tblite/pull/271, the API of solver has been changed. This patch fixes API incompatibilities.
**Describe the bug** Running of GFN-FF optimization of bench.xyz/1707_0569xWATER.xyz fails with: ``` * calculating model hessian... Using GFN-FF Lindh-Hessian * fragmented diagonalization... 2 fragments Shifting diagonal of input Hessian by...
By some reason, GCC 12.2 does not copy some data between TMolecule objects and, therefore, there is some trash in output like (it is xtbopt.xyz): This patch fixes it. Not...
This patch adds support of [Tracy profiler](https://github.com/wolfpld/tracy) on hot-path of GFN2 method. I did not profile everything, but the most interesting parts are covered. Anyway, there is a room for...
At the current moment, mctc-lib v.0.3.2 is used: https://github.com/grimme-lab/xtb/blob/293469d41e8d1dc5efd4d2f3e66ee75b1fd03ef6/subprojects/mctc-lib.wrap#L1-L4 At the same time, just few hours ago, mctc-lib v0.4.2 was released: https://github.com/grimme-lab/mctc-lib/releases/tag/v0.4.2
Originally, during randomisation, fixed atoms could be shifted. Now, they will keep their positions. Now, normal distribution (with default sigma = 0.1A) is used for sampling structures. In addition, RMSD...