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* gnu/packages/fortran-xyz.scm (fortran-dftd4): New variable. Change-Id: I22adf29342a13d9c6d707f2e7ed1906c664aaa55 Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
237 lines
7.7 KiB
Scheme
237 lines
7.7 KiB
Scheme
;;; GNU Guix --- Functional package management for GNU
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;;; Copyright © 2025 David Elsing <david.elsing@posteo.net>
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;;;
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;;; This file is part of GNU Guix.
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;;;
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;;; GNU Guix is free software; you can redistribute it and/or modify it
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;;; under the terms of the GNU General Public License as published by
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;;; the Free Software Foundation; either version 3 of the License, or (at
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;;; your option) any later version.
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;;;
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;;; GNU Guix is distributed in the hope that it will be useful, but
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;;; 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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;;;
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;;; You should have received a copy of the GNU General Public License
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;;; along with GNU Guix. If not, see <http://www.gnu.org/licenses/>.
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(define-module (gnu packages fortran-xyz)
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#:use-module ((guix licenses) #:prefix license:)
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#:use-module (guix build-system meson)
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#:use-module (guix gexp)
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#:use-module (guix git-download)
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#:use-module (guix packages)
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#:use-module (gnu packages fortran-check)
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#:use-module (gnu packages gcc)
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#:use-module (gnu packages libffi)
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#:use-module (gnu packages maths)
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#:use-module (gnu packages pkg-config)
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#:use-module (gnu packages python))
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;;; Please: Try to add new module packages in alphabetic order.
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;;;
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;;; Code:
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(define-public fortran-dftd4
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(package
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(name "fortran-dftd4")
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(version "3.7.0")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/dftd4/dftd4")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32 "0alsvzgdkmw80wfpsds31pzgcr962xhq9q7yvc26jxgrn444yb3n"))))
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(build-system meson-build-system)
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(arguments
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(list
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#:configure-flags
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#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
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#$output "/lib"))))
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(native-inputs
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(list gfortran
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pkg-config
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python-minimal))
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(inputs
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(list fortran-mctc-lib
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fortran-mstore
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fortran-multicharge
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lapack))
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(home-page "https://github.com/dftd4/dftd4")
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(synopsis "Implementation of the DFT-D4 dispersion correction")
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(description
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"This library provides an implementation of the DFT-D4 dispersion
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correction with both a Fortran and a C interface.")
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(license license:lgpl3+)))
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(define-public fortran-mctc-lib
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(package
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(name "fortran-mctc-lib")
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(version "0.3.2")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/grimme-lab/mctc-lib")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32
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"1gabdxllx2pcw1mbv4gw9zpn6817ikz9ql8xs9w86wswd6f0m5kl"))))
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(build-system meson-build-system)
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(arguments
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(list
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#:configure-flags
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#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
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#$output "/lib"))))
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(native-inputs
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(list gfortran
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python-minimal))
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(home-page "https://github.com/grimme-lab/mctc-lib")
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(synopsis "Fortran library for working with molecular structure data")
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(description
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"@code{mctc-lib} (modular computation tool chain library) is a Fortran
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library for operating on molecular structures and reading and writing common
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geometry file formats.")
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(license license:asl2.0)))
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(define-public fortran-mstore
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(package
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(name "fortran-mstore")
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(version "0.3.0")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/grimme-lab/mstore")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32 "0g3jxc96hd7r57kczi5p28g2xm345ad1hk9lm5v6wlkmnrvg3ynd"))))
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(build-system meson-build-system)
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(arguments
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(list
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#:configure-flags
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#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
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#$output "/lib"))))
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(native-inputs
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(list gfortran
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pkg-config
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python-minimal))
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(inputs
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(list fortran-mctc-lib))
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(home-page "https://github.com/grimme-lab/mstore")
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(synopsis "Molecular structure data for testing")
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(description
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"This package contains a Fortran interface to obtain molecular geometries
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used for testing.")
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(license license:asl2.0)))
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(define-public fortran-multicharge
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(package
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(name "fortran-multicharge")
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(version "0.3.1")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/grimme-lab/multicharge")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32 "19460xclxnlmyzcxg392kmm532ydg3yka5mkbbv845kgvbfhrb7j"))))
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(build-system meson-build-system)
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(arguments
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(list
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#:configure-flags
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#~(list
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(string-append "-Dfortran_link_args=-Wl,-rpath="
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#$output "/lib"))))
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(native-inputs
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(list gfortran
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pkg-config
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python-minimal))
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(inputs
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(list fortran-mctc-lib
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fortran-mstore
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fortran-toml-f
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lapack))
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(home-page "https://github.com/grimme-lab/multicharge")
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(synopsis "Electronegativity equilibration model for atomic partial charges")
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(description
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"This library implements an electronegativity equilibration model to
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calculate partial charges used in the DFT-D4 model.")
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(license license:asl2.0)))
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(define-public fortran-simple-dftd3
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(package
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(name "fortran-simple-dftd3")
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(version "1.2.1")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/dftd3/simple-dftd3")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32 "0aygmnax3vwz2x3ad7syksfjca4zc85nyslsibs0wg8wqfsmr33k"))))
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(build-system meson-build-system)
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(arguments
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(list
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#:configure-flags
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#~(list
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"-Dpython=true"
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(string-append "-Dfortran_link_args=-Wl,-rpath="
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#$output "/lib"))))
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(native-inputs
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(list gfortran
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pkg-config
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python-minimal
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python-cffi))
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(inputs
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(list fortran-mctc-lib
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fortran-mstore
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fortran-toml-f))
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(home-page "https://github.com/dftd3/simple-dftd3")
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(synopsis "Implementation of the DFT-D3 dispersion correction")
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(description
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"This library provides an implementation of the @url{DFT-D3,
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https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/} dispersion
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correction.")
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(license (list license:lgpl3+ license:gpl3+))))
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(define-public fortran-toml-f
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(package
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(name "fortran-toml-f")
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(version "0.4.2")
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(source
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(origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/toml-f/toml-f")
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(commit (string-append "v" version))))
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(file-name (git-file-name name version))
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(sha256
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(base32 "0lfhk0qqf00gcsl9h78fi3s4k9q8x1aiyp90vyqdv98dnpi9ripr"))))
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(build-system meson-build-system)
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(native-inputs
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(list fortran-test-drive
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gfortran
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pkg-config))
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(home-page "https://github.com/toml-f/toml-f")
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(synopsis "Fortran TOML parser")
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(description
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"This library provides an implementation of TOML data serialization and
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deserialization in Fortran.")
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;; Dual license
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(license (list license:expat license:asl2.0))))
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;;;
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;;; Avoid adding new packages to the end of this file. To reduce the chances
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;;; of a merge conflict, place them above in alphabetical order.
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;;;
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