diff --git a/gnu/packages/python-science.scm b/gnu/packages/python-science.scm index 854af26214..d2d5755bb0 100644 --- a/gnu/packages/python-science.scm +++ b/gnu/packages/python-science.scm @@ -6823,6 +6823,50 @@ simulating inelastic neutron scattering (INS) from force constants. It can read output from CASTEP and Phonopy and calculate phonon frequencies, eigenvectors, and structure factors.") (license license:gpl3+))) + +(define-public python-quasielasticbayes + (package + (name "python-quasielasticbayes") + (version "0.3.0") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/mantidproject/quasielasticbayes") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 "05va9qygw4a9app61spw6hqmbn9cq09w0dik9g6xvzpwcmfb7yx4")))) + (build-system meson-build-system) + (arguments + (list + #:imported-modules `((guix build python-build-system) + ,@%meson-build-system-modules) + #:modules '((guix build meson-build-system) + ((guix build python-build-system) #:prefix py:) + (guix build utils)) + #:phases + #~(modify-phases %standard-phases + (add-after 'install 'check + (lambda* (#:key tests? inputs outputs #:allow-other-keys) + (when tests? + (py:add-installed-pythonpath inputs outputs) + (invoke "pytest" "../source/src/quasielasticbayes/test"))))))) + (native-inputs + (list gfortran + python + python-numpy + python-pytest)) + (propagated-inputs + (list python-numpy)) + (home-page "https://github.com/mantidproject/quasielasticbayes") + (synopsis "Bayesian analysis for quasi-elastic neutron scattering") + (description + "This package provides Python wrappers for Fortran routines used to +perform Bayesian analysis on quasi-elastic neutron-scattering data. The +original Fortran code was written by Dr. Devinder Sivia in the 1980s.") + (license license:bsd-3))) + ;;; ;;; Avoid adding new packages to the end of this file. To reduce the chances ;;; of a merge conflict, place them above by existing packages with similar