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mirror of https://git.savannah.gnu.org/git/guix.git synced 2026-04-06 21:20:33 +02:00

gnu: openmm: Update to 8.5.0.

* gnu/packages/machine-learning.scm (openmm): Update to 8.5.0.
[phases]{patch-python-build-system}: Rename to
{patch-wrappers-python-install}.
{remove-shaky-tests}: Place after {unpack} phase.
[native-inputs]: Remove swig-4.0; add swig.
[license]: List all mentioned licenses.

Change-Id: I89dc1b06917f20bf38e965077fb5f8b63cdf5cb9
This commit is contained in:
Sharlatan Hellseher
2026-03-26 09:10:39 +00:00
parent 655c01b094
commit c6ef87490f

View File

@@ -1076,7 +1076,7 @@ algorithm.")
(define-public openmm
(package
(name "openmm")
(version "8.4.0")
(version "8.5.0")
(source
(origin
(method git-fetch)
@@ -1086,7 +1086,7 @@ algorithm.")
(file-name (git-file-name name version))
(sha256
(base32
"0lb1idyaas550fp6j8ykiy37lykkm7wzz5na70z27hj4m1m1sgdw"))))
"081yxldinf5ldrag4f50a7kx13fi9wzynq1zc1m619ap14y6nzrl"))))
(build-system cmake-build-system)
(arguments
(list
@@ -1097,13 +1097,13 @@ algorithm.")
"-DOPENMM_BUILD_CUDA_LIB=FALSE")
#:phases
#~(modify-phases %standard-phases
(add-after 'unpack 'patch-python-build-system
(add-after 'unpack 'patch-wrappers-python-install
(lambda _
(substitute* "wrappers/python/CMakeLists.txt"
(("install --root=\\\\\\$ENV\\{DESTDIR\\}/")
(string-append "install --prefix=" #$output
" --root=/ --single-version-externally-managed")))))
(add-after 'patch-python-build-system 'remove-shaky-tests
(add-after 'unpack 'remove-shaky-tests
(lambda _
;; These tests may unpredictably fail in CI, even passing
;; locally.
@@ -1122,15 +1122,18 @@ algorithm.")
(propagated-inputs
(list python-numpy))
(native-inputs
(list doxygen gfortran opencl-headers python-cython swig-4.0))
(list doxygen gfortran opencl-headers python-cython swig))
(home-page "https://github.com/openmm/openmm/")
(synopsis "Toolkit for molecular simulation")
(description
"OpenMM is a toolkit for molecular simulation. It can be used either as
a stand-alone application for running simulations, or as a library you call
from your own code.")
;; See https://github.com/openmm/openmm/issues/4278#issuecomment-1772982471
(license license:expat)))
;; All licenses are listed in <docs-source/licenses/Licenses.txt>.
(license (list license:cc-by3.0 ;PdbxReader
license:expat ;API, Reference Platform, CPU Platform, VkFFT
license:gpl3 ;Hilbert Curve
license:lgpl3)))) ;CUDA and OpenCL Platforms
(define-public randomjungle
(package