guix_mirror_bot pushed a commit to branch master
in repository guix.
commit b6523e1a20034306ff1413f653923a954a3e8075
Author: Danny Milosavljevic <[email protected]>
AuthorDate: Mon Dec 22 15:28:58 2025 +0100
gnu: Add python-pystog.
* gnu/packages/python-science.scm (python-pystog): New variable.
Change-Id: I75eb64488c6a190aebee221bb7387dde2c0797c7
---
gnu/packages/python-science.scm | 49 +++++++++++++++++++++++++++++++++++++++++
1 file changed, 49 insertions(+)
diff --git a/gnu/packages/python-science.scm b/gnu/packages/python-science.scm
index b6858c4f2d..7e11f4b354 100644
--- a/gnu/packages/python-science.scm
+++ b/gnu/packages/python-science.scm
@@ -6638,6 +6638,55 @@ of crystal structures. It automatically detects Bravais
lattice types and
generates k-point labels and band paths following crystallographic
conventions.")
(license license:expat)))
+
+(define-public python-pystog
+ (package
+ (name "python-pystog")
+ (version "0.6.1")
+ (source
+ (origin
+ (method git-fetch)
+ (uri (git-reference
+ (url "https://github.com/neutrons/pystog";)
+ (commit (string-append "v" version))))
+ (file-name (git-file-name name version))
+ (sha256
+ (base32 "1dwljmyp083v5a189xzdxxsdkazh5bmbm2f2k79jp7lds0y8h9lg"))))
+ (build-system pyproject-build-system)
+ (arguments
+ (list
+ #:phases
+ #~(modify-phases %standard-phases
+ (add-after 'unpack 'fix-version
+ (lambda _
+ ;; versioningit needs git tags; patch pyproject.toml to use
+ ;; static version and create _version.py directly.
+ (substitute* "pyproject.toml"
+ (("dynamic = \\[\"version\"\\]")
+ (string-append "version = \"" #$version "\""))
+ (("source = \"versioningit\"") "")
+ (("\\[tool\\.hatch\\.build\\.hooks\\.versioningit-onbuild\\]")
+ "[tool.hatch.build.hooks.versioningit-onbuild]
+enable-by-default = false"))
+ (mkdir-p "src/pystog")
+ (call-with-output-file "src/pystog/_version.py"
+ (lambda (port)
+ (format port "__version__ = \"~a\"~%" #$version))))))))
+ (propagated-inputs
+ (list python-h5py
+ python-numpy))
+ (native-inputs
+ (list python-hatchling
+ python-pytest))
+ (home-page "https://github.com/neutrons/pystog";)
+ (synopsis "Total scattering function manipulator")
+ (description
+ "PyStoG is a Python package for converting between different total
+scattering functions used in crystalline and amorphous materials research.
+It handles reciprocal-space structure factors and real-space pair distribution
+functions, performing Fourier transforms between them and applying filters to
+remove spurious artifacts in the data.")
+ (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
