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;;; GNU Guix --- Functional package management for GNU
;;; Copyright © 2025 David Elsing <david.elsing@posteo.net>
;;;
;;; This file is part of GNU Guix.
;;;
;;; GNU Guix is free software; you can redistribute it and/or modify it
;;; under the terms of the GNU General Public License as published by
;;; the Free Software Foundation; either version 3 of the License, or (at
;;; your option) any later version.
;;;
;;; GNU Guix is distributed in the hope that it will be useful, but
;;; WITHOUT ANY WARRANTY; without even the implied warranty of
;;; MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
;;; GNU General Public License for more details.
;;;
;;; You should have received a copy of the GNU General Public License
;;; along with GNU Guix. If not, see <http://www.gnu.org/licenses/>.
(define-module (gnu packages fortran-xyz)
#:use-module ((guix licenses) #:prefix license:)
#:use-module (guix build-system meson)
#:use-module (guix gexp)
#:use-module (guix git-download)
#:use-module (guix packages)
#:use-module (gnu packages fortran-check)
#:use-module (gnu packages gcc)
#:use-module (gnu packages libffi)
#:use-module (gnu packages maths)
#:use-module (gnu packages pkg-config)
#:use-module (gnu packages python))
;;; Please: Try to add new module packages in alphabetic order.
;;;
;;; Code:
(define-public fortran-dftd4
(package
(name "fortran-dftd4")
(version "3.7.0")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/dftd4/dftd4")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32 "0alsvzgdkmw80wfpsds31pzgcr962xhq9q7yvc26jxgrn444yb3n"))))
(build-system meson-build-system)
(arguments
(list
#:configure-flags
#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
#$output "/lib"))))
(native-inputs
(list gfortran
pkg-config
python-minimal))
(inputs
(list fortran-mctc-lib
fortran-mstore
fortran-multicharge
lapack))
(home-page "https://github.com/dftd4/dftd4")
(synopsis "Implementation of the DFT-D4 dispersion correction")
(description
"This library provides an implementation of the DFT-D4 dispersion
correction with both a Fortran and a C interface.")
(license license:lgpl3+)))
(define-public fortran-mctc-lib
(package
(name "fortran-mctc-lib")
(version "0.3.2")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/grimme-lab/mctc-lib")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32
"1gabdxllx2pcw1mbv4gw9zpn6817ikz9ql8xs9w86wswd6f0m5kl"))))
(build-system meson-build-system)
(arguments
(list
#:configure-flags
#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
#$output "/lib"))))
(native-inputs
(list gfortran
python-minimal))
(home-page "https://github.com/grimme-lab/mctc-lib")
(synopsis "Fortran library for working with molecular structure data")
(description
"@code{mctc-lib} (modular computation tool chain library) is a Fortran
library for operating on molecular structures and reading and writing common
geometry file formats.")
(license license:asl2.0)))
(define-public fortran-mstore
(package
(name "fortran-mstore")
(version "0.3.0")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/grimme-lab/mstore")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32 "0g3jxc96hd7r57kczi5p28g2xm345ad1hk9lm5v6wlkmnrvg3ynd"))))
(build-system meson-build-system)
(arguments
(list
#:configure-flags
#~(list (string-append "-Dfortran_link_args=-Wl,-rpath="
#$output "/lib"))))
(native-inputs
(list gfortran
pkg-config
python-minimal))
(inputs
(list fortran-mctc-lib))
(home-page "https://github.com/grimme-lab/mstore")
(synopsis "Molecular structure data for testing")
(description
"This package contains a Fortran interface to obtain molecular geometries
used for testing.")
(license license:asl2.0)))
(define-public fortran-multicharge
(package
(name "fortran-multicharge")
(version "0.3.1")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/grimme-lab/multicharge")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32 "19460xclxnlmyzcxg392kmm532ydg3yka5mkbbv845kgvbfhrb7j"))))
(build-system meson-build-system)
(arguments
(list
#:configure-flags
#~(list
(string-append "-Dfortran_link_args=-Wl,-rpath="
#$output "/lib"))))
(native-inputs
(list gfortran
pkg-config
python-minimal))
(inputs
(list fortran-mctc-lib
fortran-mstore
fortran-toml-f
lapack))
(home-page "https://github.com/grimme-lab/multicharge")
(synopsis "Electronegativity equilibration model for atomic partial charges")
(description
"This library implements an electronegativity equilibration model to
calculate partial charges used in the DFT-D4 model.")
(license license:asl2.0)))
(define-public fortran-simple-dftd3
(package
(name "fortran-simple-dftd3")
(version "1.2.1")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/dftd3/simple-dftd3")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32 "0aygmnax3vwz2x3ad7syksfjca4zc85nyslsibs0wg8wqfsmr33k"))))
(build-system meson-build-system)
(arguments
(list
#:configure-flags
#~(list
"-Dpython=true"
(string-append "-Dfortran_link_args=-Wl,-rpath="
#$output "/lib"))))
(native-inputs
(list gfortran
pkg-config
python-minimal
python-cffi))
(inputs
(list fortran-mctc-lib
fortran-mstore
fortran-toml-f))
(home-page "https://github.com/dftd3/simple-dftd3")
(synopsis "Implementation of the DFT-D3 dispersion correction")
(description
"This library provides an implementation of the @url{DFT-D3,
https://www.chemie.uni-bonn.de/grimme/de/software/dft-d3/} dispersion
correction.")
(license (list license:lgpl3+ license:gpl3+))))
(define-public fortran-toml-f
(package
(name "fortran-toml-f")
(version "0.4.2")
(source
(origin
(method git-fetch)
(uri (git-reference
(url "https://github.com/toml-f/toml-f")
(commit (string-append "v" version))))
(file-name (git-file-name name version))
(sha256
(base32 "0lfhk0qqf00gcsl9h78fi3s4k9q8x1aiyp90vyqdv98dnpi9ripr"))))
(build-system meson-build-system)
(native-inputs
(list fortran-test-drive
gfortran
pkg-config))
(home-page "https://github.com/toml-f/toml-f")
(synopsis "Fortran TOML parser")
(description
"This library provides an implementation of TOML data serialization and
deserialization in Fortran.")
;; Dual license
(license (list license:expat license:asl2.0))))
;;;
;;; Avoid adding new packages to the end of this file. To reduce the chances
;;; of a merge conflict, place them above in alphabetical order.
;;;
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