diff options
| -rw-r--r-- | gnu/packages/chemistry.scm | 77 |
1 files changed, 77 insertions, 0 deletions
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index ee3e064362..9fb8e7af5b 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -1365,6 +1365,83 @@ and 3D and descriptor generation for machine learning.") ;; other test fail. (supported-systems %64bit-supported-systems) (license license:bsd-3))) + +(define-public xcfun + (package + (name "xcfun") + (version "2.1.1") + (source + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/dftlibs/xcfun") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 "1bj70cnhbh6ziy02x988wwl7cbwaq17ld7qwhswqkgnnx8rpgxid")) + (modules '((guix build utils))) + (snippet + '(begin + ;; Remove bundled and generated code + (delete-file-recursively "external") + (delete-file-recursively "cmake/autocmake") + (delete-file-recursively "cmake/downloaded") + (delete-file-recursively "CMakeLists.txt") + (delete-file "cmake/update.py"))))) + (build-system cmake-build-system) + (arguments + (list + #:phases + #~(modify-phases %standard-phases + (add-after 'unpack 'generate-cmake-file + (lambda _ + (let ((autocmake-path + #$(this-package-native-input "autocmake-src"))) + (with-directory-excursion "cmake" + (substitute* "autocmake.yml" + (("^url_root:.*") + (string-append "url_root: " + (string-append autocmake-path "/") "\n"))) + (invoke "python3" + (string-append autocmake-path "/update.py") ".."))))) + (add-after 'generate-cmake-file 'set-libtaylor-path + (lambda _ + (substitute* "src/CMakeLists.txt" + (("\\$\\{PROJECT_SOURCE_DIR\\}/external/upstream/taylor") + (string-append #$(this-package-native-input "libtaylor") + "/include/taylor")))))))) + (native-inputs + `(("libtaylor" ,libtaylor) + ;; The Autocmake script copies files from its source repository (or ;; + ;; directory) and there are no packaging scripts, so the source is used + ;; directly. + ("autocmake-src" + ,(let* ((commit "77a1f851f08af1cbe0d95fd7dba4a16a14264412") + (revision "0") + (version (git-version "1.0.0" revision commit))) + (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/dev-cafe/autocmake") + (commit commit))) + (file-name (git-file-name "autocmake" version)) + (modules '((guix build utils))) + (snippet + '(begin + (delete-file-recursively "autocmake/external"))) + (sha256 + (base32 + "0rq5hyaj6c3yv4357a2p317cqv22gngw5085aansii69h063d0a4"))))) + ("python" ,python) + ("python-pyyaml" ,python-pyyaml))) + (home-page "https://github.com/dftlibs/xcfun") + (synopsis + "Library of exchange-correlation functionals with automatic differentiation") + (description + "@code{XCFun} is a library of exchange-correlation functionals with +arbitrary-order derivatives for density functional theory.") + (license license:mpl2.0))) + ;;; ;;; Avoid adding new packages to the end of this file. To reduce the chances ;;; of a merge conflict, place them above in alphabetical order. |