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