guix_mirror_bot pushed a commit to branch kernel-updates in repository guix.
commit 18387e966b1f748c8f4f006c77b9a3a398b0ad61 Author: David Elsing <[email protected]> AuthorDate: Tue Jun 3 22:56:54 2025 +0200 gnu: Add fortran-multicharge. * gnu/packages/fortran-xyz.scm (fortran-multicharge): New variable. Change-Id: Ia8a118dd2df97c633ec7c7c955f8b0c17aa510b7 Signed-off-by: Sharlatan Hellseher <[email protected]> --- gnu/packages/fortran-xyz.scm | 37 +++++++++++++++++++++++++++++++++++++ 1 file changed, 37 insertions(+) diff --git a/gnu/packages/fortran-xyz.scm b/gnu/packages/fortran-xyz.scm index ffbdae08ea..d9b0ac3261 100644 --- a/gnu/packages/fortran-xyz.scm +++ b/gnu/packages/fortran-xyz.scm @@ -25,6 +25,7 @@ #: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)) @@ -95,6 +96,42 @@ geometry file formats.") 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")
