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gnu: Add openmm.
* gnu/packages/machine-learning.scm (openmm): New variable. Change-Id: I2a296471881ffbd9356fcdd27d349aa4a7bb5132
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@ -73,6 +73,7 @@ (define-module (gnu packages machine-learning)
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#:use-module (gnu packages cran)
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#:use-module (gnu packages databases)
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#:use-module (gnu packages dejagnu)
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#:use-module (gnu packages documentation)
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#:use-module (gnu packages freedesktop)
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#:use-module (gnu packages gcc)
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#:use-module (gnu packages gettext)
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@ -660,6 +661,53 @@ (define-public ocaml-mcl
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algorithm.")
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(license license:gpl3)))
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(define-public openmm
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(package
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(name "openmm")
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(version "8.1.1")
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(source (origin
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(method git-fetch)
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(uri (git-reference
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(url "https://github.com/openmm/openmm")
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(commit version)))
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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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"064vv6zaci30pj38z5lwfqscxssm67jqxkz30hcya9vm4ng831d5"))))
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(build-system cmake-build-system)
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(arguments
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(list
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#:configure-flags
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'(list "-DOPENMM_BUILD_SHARED_LIB=TRUE"
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"-DOPENMM_BUILD_C_AND_FORTRAN_WRAPPERS=TRUE"
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"-DOPENMM_BUILD_PYTHON_WRAPPERS=TRUE"
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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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(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 'install 'install-python
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(lambda _
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(invoke "make" "PythonInstall"))))))
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(inputs
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(list python-wrapper))
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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))
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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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(define-public randomjungle
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(package
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(name "randomjungle")
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