guix_mirror_bot pushed a commit to branch kernel-updates in repository guix.
commit 631a3308f534310d7c86251704a47c3c6ea675c3 Author: David Elsing <[email protected]> AuthorDate: Tue Jun 3 22:56:54 2025 +0200 gnu: Add python-pyscf-properties. * gnu/packages/chemistry.scm (python-pyscf-properties): New variable. Change-Id: I10823bca5df64a563521bc8f1d28a4a75678ef5d Signed-off-by: Sharlatan Hellseher <[email protected]> --- gnu/packages/chemistry.scm | 29 +++++++++++++++++++++++++++++ 1 file changed, 29 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index ad920bed8a..0e1da92a18 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -889,6 +889,35 @@ critical parts are implemented in C.") "This package is a wrapper around simple-dftd3 and dftd4 for use with pyscf.") (license license:asl2.0))) +(define-public python-pyscf-properties + (let ((commit "4eee5a430fb47eca5962f36fdcaf75c2b87e7ede") + (revision "1")) + (package + (name "python-pyscf-properties") + (version (git-version "0.1" revision commit)) + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/pyscf/properties";) + (commit commit))) + (file-name (git-file-name name version)) + (sha256 + (base32 "0jzyfqhk6hcn1dpc311iiamc5dnwp71q5087432f5gqqvpg1zz94")))) + (build-system pyproject-build-system) + (arguments (list #:tests? #f)) ; no tests + (native-inputs + (list python-setuptools + python-wheel)) + (propagated-inputs + (list python-pyscf)) + (home-page "https://github.com/pyscf/properties";) + (synopsis "PySCF electronic properties extension") + (description + "This extension to python-pyscf provides calculations of different +electromagnetic properties for molecules and crystals.") + (license license:asl2.0)))) + ;; Depends on at least SSE3 and should only be used for a tuned build of ;; python-pyscf. (define-public qcint
