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| author | Ricardo Wurmus <rekado@elephly.net> | 2024-02-06 16:16:23 +0100 |
|---|---|---|
| committer | Ricardo Wurmus <rekado@elephly.net> | 2024-02-06 16:19:42 +0100 |
| commit | 948c4c26e15a834e02c0e2b4b2a0a84b0671bd88 (patch) | |
| tree | ca8a15d6fb5e9f9fc7b979eeff9cc5fac74cfa72 | |
| parent | a4464bd0975c811f18af98f69032b29bddda5b81 (diff) | |
gnu: Add openmm.
* gnu/packages/machine-learning.scm (openmm): New variable.
Change-Id: I2a296471881ffbd9356fcdd27d349aa4a7bb5132
| -rw-r--r-- | gnu/packages/machine-learning.scm | 48 |
1 files changed, 48 insertions, 0 deletions
diff --git a/gnu/packages/machine-learning.scm b/gnu/packages/machine-learning.scm index 92cc468871..7653608fd9 100644 --- a/gnu/packages/machine-learning.scm +++ b/gnu/packages/machine-learning.scm @@ -73,6 +73,7 @@ #:use-module (gnu packages cran) #:use-module (gnu packages databases) #:use-module (gnu packages dejagnu) + #:use-module (gnu packages documentation) #:use-module (gnu packages freedesktop) #:use-module (gnu packages gcc) #:use-module (gnu packages gettext) @@ -660,6 +661,53 @@ networks) based on simulation of (stochastic) flow in graphs.") algorithm.") (license license:gpl3))) +(define-public openmm + (package + (name "openmm") + (version "8.1.1") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/openmm/openmm") + (commit version))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "064vv6zaci30pj38z5lwfqscxssm67jqxkz30hcya9vm4ng831d5")))) + (build-system cmake-build-system) + (arguments + (list + #:configure-flags + '(list "-DOPENMM_BUILD_SHARED_LIB=TRUE" + "-DOPENMM_BUILD_C_AND_FORTRAN_WRAPPERS=TRUE" + "-DOPENMM_BUILD_PYTHON_WRAPPERS=TRUE" + "-DOPENMM_BUILD_CUDA_LIB=FALSE") + #:phases + #~(modify-phases %standard-phases + (add-after 'unpack 'patch-python-build-system + (lambda _ + (substitute* "wrappers/python/CMakeLists.txt" + (("install --root=\\\\\\$ENV\\{DESTDIR\\}/") + (string-append "install --prefix=" #$output + " --root=/ --single-version-externally-managed"))))) + (add-after 'install 'install-python + (lambda _ + (invoke "make" "PythonInstall")))))) + (inputs + (list python-wrapper)) + (propagated-inputs + (list python-numpy)) + (native-inputs + (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))) + (define-public randomjungle (package (name "randomjungle") |