diff options
Diffstat (limited to 'gnu/packages/python-science.scm')
| -rw-r--r-- | gnu/packages/python-science.scm | 86 |
1 files changed, 86 insertions, 0 deletions
diff --git a/gnu/packages/python-science.scm b/gnu/packages/python-science.scm index 3337b3d2169..0b771374016 100644 --- a/gnu/packages/python-science.scm +++ b/gnu/packages/python-science.scm @@ -58,6 +58,7 @@ (define-module (gnu packages python-science) #:use-module ((guix licenses) #:prefix license:) #:use-module (gnu packages) + #:use-module (gnu packages algebra) #:use-module (gnu packages base) #:use-module (gnu packages bioinformatics) #:use-module (gnu packages boost) @@ -71,15 +72,20 @@ #:use-module (gnu packages databases) #:use-module (gnu packages digest) #:use-module (gnu packages duckdb) + #:use-module (gnu packages elf) #:use-module (gnu packages gcc) #:use-module (gnu packages geo) + #:use-module (gnu packages gl) #:use-module (gnu packages graphviz) #:use-module (gnu packages image) #:use-module (gnu packages image-processing) + #:use-module (gnu packages jemalloc) #:use-module (gnu packages jupyter) #:use-module (gnu packages machine-learning) #:use-module (gnu packages maths) #:use-module (gnu packages mpi) + #:use-module (gnu packages networking) + #:use-module (gnu packages ninja) #:use-module (gnu packages pcre) #:use-module (gnu packages perl) #:use-module (gnu packages pkg-config) @@ -93,11 +99,14 @@ #:use-module (gnu packages python-xyz) #:use-module (gnu packages qt) #:use-module (gnu packages rust-apps) + #:use-module (gnu packages serialization) #:use-module (gnu packages simulation) #:use-module (gnu packages sphinx) #:use-module (gnu packages ssh) #:use-module (gnu packages statistics) + #:use-module (gnu packages tbb) #:use-module (gnu packages time) + #:use-module (gnu packages tls) #:use-module (gnu packages version-control) #:use-module (gnu packages xdisorg) #:use-module (gnu packages xml) @@ -110,6 +119,7 @@ #:use-module (guix utils) #:use-module (guix build-system cargo) #:use-module (guix build-system cmake) + #:use-module (guix build-system meson) #:use-module (guix build-system python) #:use-module (guix build-system pyproject)) @@ -6488,6 +6498,82 @@ Python style, together with a fast and comfortable execution environment.") python-setuptools python-wheel)))) +(define-public python-brille + (package + (name "python-brille") + (version "0.8.3") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/brille/brille") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 "1vyxa7k6yrpxizbmljrv7bnsf7dzxsfbs4id36x09jjxwh7dysjj")))) + (build-system cmake-build-system) + (arguments + (list + #:configure-flags + #~(list + ;; Boost.System is header-only since 1.69, but FindBoost looks for + ;; libboost_system.so which doesn't exist. + "-DHIGHFIVE_USE_BOOST=OFF" + ;; Pretend we're doing a scikit-build build to skip Conan. + "-DSKBUILD=ON" + (string-append "-DSKBUILD_PROJECT_NAME=brille") + (string-append "-DSKBUILD_PROJECT_VERSION=" #$version)) + #:imported-modules `(,@%cmake-build-system-modules + ,@%pyproject-build-system-modules) + #:modules '((guix build cmake-build-system) + ((guix build python-build-system) #:select (site-packages)) + (guix build utils)) + #:phases + (with-extensions (list (pyproject-guile-json)) + #~(modify-phases %standard-phases + (add-after 'unpack 'create-pkg-info + (lambda _ + ;; Create PKG-INFO so DynamicVersion.cmake finds version without git. + (call-with-output-file "PKG-INFO" + (lambda (port) + (format port "Metadata-Version: 2.1 +Name: brille +Version: ~a +" #$version))))) + (add-before 'configure 'set-version + (lambda _ + (setenv "SETUPTOOLS_SCM_PRETEND_VERSION" #$version))) + (add-after 'install 'install-python + (lambda* (#:key inputs outputs #:allow-other-keys) + (let ((site-packages (site-packages inputs outputs))) + (mkdir-p (string-append site-packages "/brille")) + ;; Install Python source files and compiled extension module. + (for-each (lambda (file) + (install-file file + (string-append site-packages "/brille"))) + (append + (find-files "../source/brille" "\\.py$") + (find-files "." "^_brille\\..*\\.so$")))))))))) + (native-inputs + (list catch2-3 + cmake-minimal + highfive + pybind11 + python-wrapper + python-setuptools + python-setuptools-scm)) + (inputs + (list hdf5)) + (propagated-inputs + (list python-numpy)) + (home-page "https://github.com/brille/brille") + (synopsis "Symmetry operations and interpolation in Brillouin zones") + (description + "Brille is a C++ library for symmetry operations and linear interpolation +within an irreducible part of the first Brillouin zone. It provides Python +bindings via pybind11 for use in phonon calculations and inelastic neutron +scattering simulations.") + (license license:agpl3+))) ;;; ;;; 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 |