guix_mirror_bot pushed a commit to branch kernel-updates in repository guix.
commit 002b62199c741ff06dfbaf9e2e665dc45b370746 Author: David Elsing <[email protected]> AuthorDate: Tue Jun 3 22:56:54 2025 +0200 gnu: Add python-geometric. * gnu/packages/chemistry.scm (python-geometric): New variable. Change-Id: I5d716df3d71a671c334ff2dfd1b44e15e37afc5a Signed-off-by: Sharlatan Hellseher <[email protected]> --- gnu/packages/chemistry.scm | 30 ++++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 77a0293c8d..bb435bb86d 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -674,6 +674,36 @@ symmetries written in C. Spglib can be used to: @end enumerate") (license license:bsd-3))) +(define-public python-geometric + (package + (name "python-geometric") + (version "1.1") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/leeping/geomeTRIC";) + (commit version))) + (file-name (git-file-name name version)) + (sha256 + (base32 "0w3c71wvhnc44pfafcjfgqkjimkcdkpjk3bahg9v6l1z8c0cyhfy")))) + (build-system pyproject-build-system) + (native-inputs + (list python-pytest + python-setuptools + python-wheel)) + (propagated-inputs + (list python-numpy + python-scipy + python-networkx)) + (home-page "https://github.com/leeping/geomeTRIC";) + (synopsis "Geometry optimization of molecular structures") + (description + "@code{geomeTRIC} is a Python library and program for geometry +optimization of molecular structures, which works with different external +quantum chemistry (and molecular mechanics) softwares.") + (license license:bsd-3))) + (define-public python-pymol (package (name "python-pymol")
