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mirror of https://git.savannah.gnu.org/git/guix.git synced 2026-04-06 21:20:33 +02:00

gnu: Add python-pyscf-properties.

* gnu/packages/chemistry.scm (python-pyscf-properties): New variable.

Change-Id: I10823bca5df64a563521bc8f1d28a4a75678ef5d
Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
This commit is contained in:
David Elsing
2025-06-03 22:56:54 +02:00
committed by Sharlatan Hellseher
parent c6f85649b3
commit 631a3308f5

View File

@@ -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