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| -rw-r--r-- | gnu/packages/chemistry.scm | 62 |
1 files changed, 62 insertions, 0 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index a52ecf69f7..d2ad632d2c 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -5,6 +5,7 @@ ;;; Copyright © 2018 Tobias Geerinckx-Rice <me@tobias.gr> ;;; Copyright © 2020 Björn Höfling <bjoern.hoefling@bjoernhoefling.de> ;;; Copyright © 2020 Vincent Legoll <vincent.legoll@gmail.com> +;;; Copyright © 2021 Ricardo Wurmus <rekado@elephly.net> ;;; ;;; This file is part of GNU Guix. ;;; @@ -35,9 +36,11 @@ #:use-module (gnu packages check) #:use-module (gnu packages compression) #:use-module (gnu packages documentation) + #:use-module (gnu packages fontutils) #:use-module (gnu packages gl) #:use-module (gnu packages graphviz) #:use-module (gnu packages gv) + #:use-module (gnu packages image) #:use-module (gnu packages maths) #:use-module (gnu packages mpi) #:use-module (gnu packages perl) @@ -607,3 +610,62 @@ symmetries written in C. Spglib can be used to: @item Search irreducible k-points @end enumerate") (license license:bsd-3))) + +(define-public python-pymol + (package + (name "python-pymol") + (version "2.5.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/pymol-open-source") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 "08zmfgclkbjkqjpq8xs1mphs1i8rpqj76mcw7m2mrhvma5qj1nr5")))) + (build-system python-build-system) + (arguments + '(#:configure-flags + (list "--glut" "--testing") + #:phases + (modify-phases %standard-phases + (add-after 'unpack 'make-reproducible + (lambda _ + (substitute* "create_shadertext.py" + (("time\\.time\\(\\)") "0")))) + (add-after 'unpack 'add-include-directories + (lambda* (#:key inputs #:allow-other-keys) + (setenv "CPLUS_INCLUDE_PATH" + (string-append (assoc-ref inputs "freetype") + "/include/freetype2:" + (assoc-ref inputs "libxml2") + "/include/libxml2:" + (getenv "CPLUS_INCLUDE_PATH"))))) + ;; The setup.py script does not support one of the Python build + ;; system's default flags, "--single-version-externally-managed". + (replace 'install + (lambda* (#:key outputs #:allow-other-keys) + (invoke "python" "setup.py" "install" + (string-append "--prefix=" (assoc-ref outputs "out")) + "--root=/")))))) + (inputs + `(("freetype" ,freetype) + ("libpng" ,libpng) + ("freeglut" ,freeglut) + ("glew" ,glew) + ("libxml2" ,libxml2) + ("mmtf-cpp" ,mmtf-cpp) + ("msgpack" ,msgpack) + ("python-pyqt" ,python-pyqt) + ("glm" ,glm) + ("netcdf" ,netcdf))) + (native-inputs + `(("catch2" ,catch-framework2) + ("python-setuptools" ,python-setuptools))) + (home-page "https://pymol.org") + (synopsis "Molecular visualization system") + (description "PyMOL is a capable molecular viewer and renderer. It can be +used to prepare publication-quality figures, to share interactive results with +your colleagues, or to generate pre-rendered animations.") + (license license:bsd-3))) |