foxtran

xTB inputs for benchmarking

2

Is there any good inputs for checking xTB speed?

For reproducibility, it would be nice to have a way to set external seed. At the current moment, only quite strange procedure `initrand` exists: https://github.com/grimme-lab/xtb/blob/04ad2f85c501df22c555749200791e13d5f8883b/src/setparam.f90#L535-L540 which allows to use the...

Detected in CI with GCC-14, Debug build with CMake on x86_64 arch. See https://github.com/foxtran/xtb/actions/runs/14149070759/job/39639997411 (slightly modified fork: just collected some of my patches). Should be reproducible with current main branch....

See https://github.com/grimme-lab/xtb/actions/runs/14146885683/job/39635264376 Stacktrace: ``` Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0x7fd648423e59 in ??? #1 0x7fd648422e75 in ??? #2 0x7fd645c4532f in ???...

Check all frequencies in detrotra

7

Fixes #1203 H2 eigvals are the following: ``` 2.9933945092181844E-015 8.5529038621230392E-015 2.6862916288779701E-014 3.4268547221618851 3.4268547221618966 40.610372376753845 ```

SIGFPE in L-BFGS geometry optimizer

1

**Describe the bug** ``` Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. Backtrace for this error: #0 0x1537ca6f6b4f in ??? #1 0xf3e494 in __xtb_david2_MOD_solver_sdavidson at xtb/src/david2.f90:340 #2 0xb6193f...

Fix imaginary frequencies

2

Fix #693 Instead of trying to detect how many frequencies should be rot/trans, this patch counts number of low freqs and sort them. For linear H2O molecule: ``` 3 H...

Reproducing CI

7

Currently (as of Feb 5, 2025), there are several flipping CI tests. Let's have a look on one of them: https://github.com/grimme-lab/xtb/actions/runs/13165363016/job/36744070869?pr=1180. After opening it, you can find something like that:...

Currently, is not not allowed to fix specific atoms during MD runs: https://github.com/grimme-lab/xtb/blob/8964b4f21a6b86f14b9aa9697ea90140a01b1438/src/prog/main.F90#L1116 For example, from .trj: ``` 674 energy: -94.049856813891 gnorm: 0.314241912651 xtb: 6.7.1 (5145905) C 4.70246869400000 10.28811103000000 -1.02645944800000...

Build xtb and its dependencies with `-Wall -Wextra` without warnings

2

Compilation of xtb with `-Wall -Wextra` gives a lot of warnings. Most of them are useless like unused variables and equality comparison of reals, but in some places they marks...