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xTB v6.4.2-dev, xtb4stda v1.1-dev, stda v1.6.3-dev

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@shoubhikraj shoubhikraj released this 09 May 19:00
· 4 commits to main since this release
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Each zip package provides precompiled Windows binaries for xTB, which is a fast OpenMP parallelised electronic structure software and also xTB4sTDA and sTDA, which allow calculation of excitation energies and properties based on xTB hamiltonian. All of these softwares were deveoped by Grimme group (https://github.com/grimme-lab/), and therefore all rights belong to them.

If you have an Intel CPU, or an old CPU of any brand, or any of the other packages do not work, then choose xtb-all-win64-intel-gen-omp.zip. Please note that this package will run on all CPUs, but it is faster on Intel chips. If you have a modern non-Intel CPU (any chip released after ~2013) or you know that your CPU supports AVX2 (AVX-256) vector instructions, choose xtb-all-win64-any-avx2-omp.zip. It is compiled with AVX2 instructions which makes some part of calculations fast. Finally, xTB with an experimental modification in the source code, which "fixes" the display of Greek alphabet on Windows console, can be found in xtb-all-win64-intel-gen-omp-experimental.zip.

All of these packages are equivalent, i.e. they contain the same software executables, just compiled differently. To use, download and extract the chosen archive, and run get_xtb_cmdline.bat, which sets up some environment variables, and allows xTB and xTB4sTDA to find their parameter files correctly. From that commandline, you can run xTB, xTB4sTDA and sTDA.

Please note that I have not extensively tested the Windows builds, so I cannot completely guarantee that every software will run sucessfully in all cases. Also note that using directories with spaces in their pathnames might cause the softwares to crash.