foxtran
foxtran
**Description** I've replaced division-by-zero and other invalid floating-point operations with IEEE_ARITHMETIC module from modern Fortran. It should simplify debugging of numerical instabilities of code that also uses LAPACK. Fixes #1172...
IEEECK generates division-by-zero exception near https://github.com/Reference-LAPACK/lapack/blob/06f5ba3143280d6ccf7b4dff3c0761f1ea9479a2/SRC/ieeeck.f#L100 and ieee-invalid exception near https://github.com/Reference-LAPACK/lapack/blob/06f5ba3143280d6ccf7b4dff3c0761f1ea9479a2/SRC/ieeeck.f#L156 that makes analysis of division-by-zero (and other IEEE exceptions) in other parts of application more complicated since one has...
I'm generating Fortran 90 interfaces for BLAS/LAPACK directly from the project source code. Unfortunately, most routines do not specify `intent(in)`, `intent(out)`, or `intent(inout)` attributes for their arguments. While this information...
This patch masks old buggy implementation of BLAS/LAPACK from Apple Accelerate with fixed version via aliasing. New implementation is available since MacOS 13.3, and has suffix `$NEWLAPACK` for `LP64` mode,...
If one makes a lot of sequential pushes into specific branch, previous jobs still running, although in most time they are not needed. So, it would be nice to cancel...
This PR removes dependency of [CPCM-X library](https://github.com/grimme-lab/CPCM-X). The reasons why: - often leads to failure of CI tests that may affect users too - no geometry optimizations - API is...
Latest tblite version is v0.5.0, while xtb is still using v0.4.0.
**Describe the bug** Cannot configure master branch with tblite **To Reproduce** Steps to reproduce the behaviour: 1. `git clone [email protected]:grimme-lab/xtb.git` 2. `cd xtb` 3. `cmake -Bbuild.tblite -DCMAKE_C_COMPILER=gcc -DCMAKE_Fortran_COMPILER=gfortran -DWITH_CPCMX=OFF -DWITH_TBLITE=ON...
**Describe the bug** I'm playing with the system from Issue #1338 and I see after optimizations different results: ``` OUT.1: | TOTAL ENERGY -527.462303250991 Eh | OUT.2: | TOTAL ENERGY...
``` Summary of Failures: 8/33 xtb:unit / gfn0 FAIL 0.51s exit status 1 9/33 xtb:unit / gfn1 FAIL 0.91s exit status 1 10/33 xtb:unit / gfn2 FAIL 0.97s exit status...