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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 12:17:15 +0100 |
| commit | 002b62199c741ff06dfbaf9e2e665dc45b370746 (patch) | |
| tree | 05707b01d313f027c3340b86d1d9fc1635d0a7b9 | |
| parent | 2f1193181d4d4666a1c5292771fbbaa3f0c52008 (diff) | |
gnu: Add python-geometric.
* gnu/packages/chemistry.scm (python-geometric): New variable.
Change-Id: I5d716df3d71a671c334ff2dfd1b44e15e37afc5a
Signed-off-by: Sharlatan Hellseher <sharlatanus@gmail.com>
| -rw-r--r-- | gnu/packages/chemistry.scm | 30 |
1 files changed, 30 insertions, 0 deletions
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") |