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Complete rewrite of s-dftd3
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.gitignore

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*.app
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# Directories
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build*
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_build*
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/build*/
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/_*/

.travis.yml

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COPYING.LESSER

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GNU LESSER GENERAL PUBLIC LICENSE
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Version 3, 29 June 2007
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Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
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Everyone is permitted to copy and distribute verbatim copies
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of this license document, but changing it is not allowed.
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This version of the GNU Lesser General Public License incorporates
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the terms and conditions of version 3 of the GNU General Public
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License, supplemented by the additional permissions listed below.
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README.md

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# Reimplementation of the DFT-D3 program
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# The D3 dispersion model
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A simple drop-in replacement for ``dftd3``.
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This program provides a small and easy to use implementation of the DFT-D3
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dispersion correction
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It is mostly based on the [`dftd4`](https://github.com/dftd4/dftd4) program and
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borrows one or two ideas from the implementation in [`ased3`](https://github.com/ehermes/ased3).
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Right now it is more a playground to test various features, designs and tools.
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## Installation
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To build this project from the source code in this repository you need to have
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- a Fortran compiler supporting Fortran 2008
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- [meson](https://mesonbuild.com) version 0.53 or newer
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- a build-system backend, *i.e.* [ninja](https://ninja-build.org) version 1.7 or newer
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## Installing
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Setup a build with
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To build this project we use [`meson`](https://mesonbuild.com/) and require
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a fairly new version like 0.49 or newer for a decent Fortran support.
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For the default backend [`ninja`](https://ninja-build.org/) version 1.5 or newer
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has to be provided.
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```
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meson setup _build
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```
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To perform a build run
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You can select the Fortran compiler by the `FC` environment variable, currently this project supports GCC and Intel compilers.
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To compile the project run
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```bash
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meson setup build_gcc
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ninja -C build_gcc test
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```
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meson compile -C _build
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```
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You can install the program locally by running install with `ninja`
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You can run the projects testsuite with
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```bash
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[sudo] ninja -C build_gcc install
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```
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meson test -C _build --print-errorlogs
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```
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If the testsuite passes you can install with
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```
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meson install -C _build
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```
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This might require administrator access.
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You can alter the install prefix by ``meson configure _build --prefix=/path/to/install``.
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## License
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`s-dftd3` is free software: you can redistribute it and/or modify it under
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the terms of the GNU General Public License as published by
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This project is free software: you can redistribute it and/or modify it under
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the terms of the GNU Lesser General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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`s-dftd3` is distributed in the hope that it will be useful,
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This project is distributed in the hope that it will be useful,
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but without any warranty; without even the implied warranty of
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merchantability or fitness for a particular purpose. See the
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GNU General Public License for more details.
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GNU Lesser General Public License for more details.
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Unless you explicitly state otherwise, any contribution intentionally
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submitted for inclusion in this project by you, as defined in the
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GNU Lesser General Public license, shall be licensed as above, without any
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additional terms or conditions.

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