guix_mirror_bot pushed a commit to branch kernel-updates in repository guix.
commit c6f85649b3550580009e1d02abb15eec3bcb2752 Author: David Elsing <[email protected]> AuthorDate: Tue Jun 3 22:56:54 2025 +0200 gnu: Add python-pyscf-dispersion. * gnu/packages/chemistry.scm (python-pyscf-dispersion): New variable. Change-Id: I1e50ae57c4b79932cab87c16a6f2ab733a5544c0 Signed-off-by: Sharlatan Hellseher <[email protected]> --- gnu/packages/chemistry.scm | 52 ++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 52 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index bb435bb86d..ad920bed8a 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -46,6 +46,7 @@ #:use-module (gnu packages flex) #:use-module (gnu packages fonts) #:use-module (gnu packages fontutils) + #:use-module (gnu packages fortran-xyz) #:use-module (gnu packages gcc) #:use-module (gnu packages gl) #:use-module (gnu packages graphviz) @@ -837,6 +838,57 @@ critical parts are implemented in C.") (properties '((tunable? . #t))) (license license:asl2.0))) +(define-public python-pyscf-dispersion + (package + (name "python-pyscf-dispersion") + (version "1.2.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/pyscf/dispersion";) + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 "0za1qmn0v948zalw1j6j0qdbj7cnfz398aq1lf145frxddmprz8n")))) + (build-system pyproject-build-system) + (arguments + (list + #:phases + #~(modify-phases %standard-phases + ;; This tries to download and build Simple DFT-D3 and DFT-D4. + (add-after 'unpack 'disable-build + (lambda _ + (substitute* "setup.py" + (("packages=modules.*") + "packages=modules,") + (("cmdclass=.*") "")))) + (add-after 'install 'symlink + (lambda* (#:key inputs outputs #:allow-other-keys) + (let ((outdir (string-append (site-packages inputs outputs) + "/pyscf/lib"))) + (mkdir-p outdir) + (symlink (string-append #$(this-package-input "fortran-simple-dftd3") + "/lib/libs-dftd3.so") + (string-append outdir "/libs-dftd3.so")) + (symlink (string-append #$(this-package-input "fortran-dftd4") + "/lib/libdftd4.so") + (string-append outdir "/libdftd4.so")))))))) + (native-inputs + (list python-pytest + python-setuptools + python-wheel)) + (inputs + (list fortran-simple-dftd3 + fortran-dftd4)) + (propagated-inputs + (list python-pyscf)) + (home-page "https://github.com/pyscf/dispersion";) + (synopsis "PySCF extensions for dispersion calculations") + (description + "This package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.") + (license license:asl2.0))) + ;; Depends on at least SSE3 and should only be used for a tuned build of ;; python-pyscf. (define-public qcint
