test suite of a source build fails for 6.7.0

[sheepforce]

Describe the bug xTB 6.7.0 fails 4 test cases (10 - xtb/gfn1, 11 - xtb-gfn2, 13 - xtb/hessian and 17 - xtb/oniom) with large numerical deviations.

Building with:

• tblite, commit 82c3dcb9f76f1b45639b7a17c27e7ba40fffe472
• CPCM-X, commit 7de0d7be85a10a19d60220a8d25eaa750f282019
• simple-dftd3-1.0.0
• multicharge-0.2.0
• openblas-0.3.26 (wrapped in standard interface)
• mctc-lib-0.3.1
• toml-f-0.4.2
• test-drive-0.4.0
• cmake-3.28.2
• gfortran-13.2.0

To Reproduce Steps to reproduce the behaviour:

1. ~~happens with input (include input files)~~ ctest test suite fails. Full build log is here: xtb-build.txt
2. ~~start xtb with (all the options here)~~
3. ~~run xtb with your options and the --verbose flag~~
4. ~~output showing the error~~ (see 1)

You can exactly reproduce this build by running nix build github:nix-qchem/nixos-qchem/xtb#xtb -L

Expected behaviour The test suite should pass.

Additional context I'm maintaining the xTB + tblite ecosystem for the Nix package manager and require reproducible builds from source for all packages.

[Albkat]

Hello, Which version of CMake, which generator, and which Fortran compiler have you used?

[sheepforce]

Hi,

cmake-3.28.2 gfortran-13.2.0

CMake generates standard Makefiles without additional arguments, so plain Make :)

EDIT: I've just tested with Ninja as CMake generator, it doesn't change the result, unfortunately.

[Albkat]

I see, I tested this with meson/ninja/ifort combination. I will look into it:)

[Albkat]

All right, I can reproduce this, but it will probably take some time to debug

[sheepforce]

I've switched over to a meson+ninja build for all packages and can confirm that the test suite passes for this build type but otherwise the same dependencies.