diff options
Diffstat (limited to 'gnu')
| -rw-r--r-- | gnu/packages/chemistry.scm | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index e97648fa3b..e2a1ef57e1 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -30,6 +30,7 @@ #:use-module (gnu packages) #:use-module (gnu packages algebra) #:use-module (gnu packages autotools) + #:use-module (gnu packages backup) #:use-module (gnu packages boost) #:use-module (gnu packages check) #:use-module (gnu packages compression) @@ -44,6 +45,7 @@ #:use-module (gnu packages python) #:use-module (gnu packages python-xyz) #:use-module (gnu packages qt) + #:use-module (gnu packages serialization) #:use-module (gnu packages sphinx) #:use-module (gnu packages xml) #:use-module (guix build-system cmake) @@ -135,6 +137,48 @@ science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture.") (license license:gpl2+))) +(define-public avogadrolibs + (package + (name "avogadrolibs") + (version "1.93.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/OpenChemistry/avogadrolibs") + (commit version))) + (sha256 + (base32 "1xivga626n5acnmwmym8svl0pdri8hkp59czf04ri2zflnviyh39")) + (file-name (git-file-name name version)))) + (build-system cmake-build-system) + (native-inputs + `(("eigen" ,eigen) + ("mmtf-cpp" ,mmtf-cpp) + ("msgpack" ,msgpack) + ("googletest" ,googletest) + ("pkg-config" ,pkg-config) + ("pybind11" ,pybind11))) + (inputs + `(("glew" ,glew) + ("libarchive" ,libarchive) + ("libmsym" ,libmsym) + ("molequeue" ,molequeue) + ("python" ,python) + ("spglib" ,spglib) + ("qtbase" ,qtbase))) + (arguments + '(#:configure-flags (list "-DENABLE_TESTING=ON" + (string-append "-DSPGLIB_INCLUDE_DIR=" + (assoc-ref %build-inputs "spglib") + "/include")))) + (home-page "https://www.openchemistry.org/projects/avogadro2/") + (synopsis "Libraries for chemistry, bioinformatics, and related areas") + (description + "Avogadro libraries provide 3D rendering, visualization, analysis and data +processing useful in computational chemistry, molecular modeling, +bioinformatics, materials science, and related areas.") + (license license:bsd-3))) + (define-public domainfinder (package (name "domainfinder") |