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Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

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GFN0-xTB

This repository contains a standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1), adapted from the xtb code.

The default CMake and meson builds compile a statically linked library (libgfn0.a) that can be linked in other projects.

main.f90 in testprog/ demonstrates the in-code usage.


Building the Project

Make sure you have the following dependencies installed:

  • CMake and make, or meson and ninja build systems
  • Fortran and C compilers (e.g., gfortran/gcc or ifort/icc)

Instructions

Follow these steps to build the project:

  1. Create a build directory and navigate to it

    mkdir _build
    cd _build
  2. Export the compilers (here for example ifort/icc) and depending on your chosen build system set up the build:

    • generate the build files using CMake:
      FC=ifort CC=icc cmake ..
    • generate the build files using meson:
      FC=ifort CC=icc meson ..

    I you wish to build the test-binary, add -Dbuild_exe=true to either the cmake or meson setup command.

  3. Depending on your chosen build system, build the project. If you have multiple cores/processors, you can speed up the build process by specifying the number of cores to use with the -j option. For example, to use 4 cores:

    • With CMake/make:
      make -j4
    • With meson/ninja:
      ninja -j4

Cleaning the Build

To clean the build files, simply delete the build directory:

rm -rf _build

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Standalone implementation of the GFN0-xTB method (https://doi.org/10.26434/chemrxiv.8326202.v1)

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License

LGPL-3.0, GPL-3.0 licenses found

Licenses found

LGPL-3.0
COPYING.LESSER
GPL-3.0
COPYING

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