diff options
Diffstat (limited to 'gnu')
| -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 77a0293c8da..bb435bb86d3 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") |