guix_mirror_bot pushed a commit to branch master
in repository guix.
commit 91ea95eff8ec66da642d128e546b1a0bad7a7cc8
Author: Danny Milosavljevic <[email protected]>
AuthorDate: Mon Dec 22 15:30:07 2025 +0100
gnu: Add python-euphonic.
* gnu/packages/python-science.scm (python-euphonic): New variable.
Change-Id: I10ce0b9193e5d342ead24b9e16daefd9d16d40eb
---
gnu/packages/python-science.scm | 73 +++++++++++++++++++++++++++++++++++++++++
1 file changed, 73 insertions(+)
diff --git a/gnu/packages/python-science.scm b/gnu/packages/python-science.scm
index 5c225028b7..854af26214 100644
--- a/gnu/packages/python-science.scm
+++ b/gnu/packages/python-science.scm
@@ -6750,6 +6750,79 @@ Information File) format files. CIF is the standard
format for
crystallographic data exchange endorsed by the International Union of
Crystallography.")
(license license:psfl)))
+
+(define-public python-euphonic
+ (package
+ (name "python-euphonic")
+ (version "1.4.5")
+ (source
+ (origin
+ (method git-fetch)
+ (uri (git-reference
+ (url "https://github.com/pace-neutrons/Euphonic.git";)
+ (commit (string-append "v" version))))
+ (file-name (git-file-name name version))
+ (sha256
+ (base32 "1n3w2acwi9x1v4wavigrd0qwd559rx6aaz0xknhd4gnbqwzn05qp"))))
+ (build-system pyproject-build-system)
+ (arguments
+ (list
+ #:phases
+ #~(modify-phases %standard-phases
+ (add-before 'build 'fix-numpy-include
+ (lambda* (#:key inputs #:allow-other-keys)
+ (let ((numpy (assoc-ref inputs "python-numpy")))
+ ;; Patch meson.build to use the correct numpy include path
+ (substitute* "meson.build"
+ (("np_inc =
include_directories\\(py\\.get_path\\('platlib'\\) / 'numpy/core/include'\\)")
+ (string-append "np_inc = include_directories('"
+ numpy
"/lib/python3.11/site-packages/numpy/core/include')"))))))
+ (add-before 'build 'fix-lazy-fixture
+ (lambda _
+ ;; Migrate from pytest-lazy-fixture to pytest-lazy-fixtures.
+ ;; Add import and replace pytest.lazy_fixture with lf.
+ (for-each
+ (lambda (file)
+ (substitute* file
+ (("^import pytest" all)
+ (string-append "from pytest_lazy_fixtures import lf\n"
all))
+ (("pytest\\.lazy_fixture")
+ "lf")))
+ (find-files "tests_and_analysis" "\\.py$"))))
+ ;; Run tests after install so the C extension is available.
+ (delete 'check)
+ (add-after 'install 'check
+ (lambda* (#:key tests? inputs outputs #:allow-other-keys)
+ (when tests?
+ (add-installed-pythonpath inputs outputs)
+ ;; Remove source euphonic dir so tests use installed package.
+ (delete-file-recursively "euphonic")
+ (invoke "pytest" "-vv" "tests_and_analysis")))))))
+ (propagated-inputs
+ (list python-brille ; optional
+ python-h5py ; optional, for phonopy-reader
+ python-matplotlib ; optional
+ python-pyyaml ; optional, for phonopy-reader
+ python-numpy
+ python-scipy
+ python-pint
+ python-seekpath
+ python-spglib
+ python-threadpoolctl
+ python-toolz))
+ (native-inputs
+ ;; Note: build-backend is mesonpy.
+ (list meson-python ninja python-numpy python-packaging python-pytest
+ python-pytest-lazy-fixtures python-pytest-mock
+ pkg-config))
+ (home-page "https://github.com/pace-neutrons/Euphonic";)
+ (synopsis "Phonon calculations for inelastic neutron scattering")
+ (description
+ "Euphonic is a Python package for calculating phonon bandstructures and
+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+)))
;;;
;;; 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
