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| author | David Elsing <david.elsing@posteo.net> | 2025-06-03 22:56:54 +0200 |
|---|---|---|
| committer | Sharlatan Hellseher <sharlatanus@gmail.com> | 2025-07-08 12:17:14 +0100 |
| commit | 18387e966b1f748c8f4f006c77b9a3a398b0ad61 (patch) | |
| tree | 1e40111e92eb2dd073783399287e9fbc7cdde461 | |
| parent | c79c4cb7ec3a3cecf04c75d10e1d92540f728be2 (diff) | |
| download | guix-18387e966b1f748c8f4f006c77b9a3a398b0ad61.tar guix-18387e966b1f748c8f4f006c77b9a3a398b0ad61.tar.gz | |
gnu: Add fortran-multicharge.
* gnu/packages/fortran-xyz.scm (fortran-multicharge): New variable.
Change-Id: Ia8a118dd2df97c633ec7c7c955f8b0c17aa510b7
Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
| -rw-r--r-- | gnu/packages/fortran-xyz.scm | 37 |
1 files changed, 37 insertions, 0 deletions
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") |