diff options
3 files changed, 77 insertions, 0 deletions
diff --git a/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectCpu-cmake-3.14.patch b/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectCpu-cmake-3.14.patch new file mode 100644 index 0000000000..534ac4baab --- /dev/null +++ b/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectCpu-cmake-3.14.patch @@ -0,0 +1,11 @@ +--- a/cmake/gmxDetectCpu.cmake ++++ b/cmake/gmxDetectCpu.cmake +@@ -83,7 +83,7 @@ function(gmx_run_cpu_detection TYPE) + set(GCC_INLINE_ASM_DEFINE "-DGMX_X86_GCC_INLINE_ASM=0") + endif() + +- set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}") ++ set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${PROJECT_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}) + set(LINK_LIBRARIES "${GMX_STDLIB_LIBRARIES}") + try_compile(CPU_DETECTION_COMPILED + "${PROJECT_BINARY_DIR}" diff --git a/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectSimd-cmake-3.14.patch b/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectSimd-cmake-3.14.patch new file mode 100644 index 0000000000..f30ec78a7a --- /dev/null +++ b/var/spack/repos/builtin/packages/gromacs-swaxs/gmxDetectSimd-cmake-3.14.patch @@ -0,0 +1,11 @@ +--- a/cmake/gmxDetectSimd.cmake ++++ b/cmake/gmxDetectSimd.cmake +@@ -77,7 +77,7 @@ function(gmx_suggest_simd _suggested_simd) + else() + set(GMX_TARGET_X86_VALUE 0) + endif() +- set(_compile_definitions "${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}") ++ set(_compile_definitions ${GCC_INLINE_ASM_DEFINE} -I${CMAKE_SOURCE_DIR}/src -DGMX_CPUINFO_STANDALONE ${GMX_STDLIB_CXX_FLAGS} -DGMX_TARGET_X86=${GMX_TARGET_X86_VALUE}) + + # Prepare a default suggestion + set(OUTPUT_SIMD "None") diff --git a/var/spack/repos/builtin/packages/gromacs-swaxs/package.py b/var/spack/repos/builtin/packages/gromacs-swaxs/package.py new file mode 100644 index 0000000000..9f6c48b574 --- /dev/null +++ b/var/spack/repos/builtin/packages/gromacs-swaxs/package.py @@ -0,0 +1,55 @@ +# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + +from spack.pkg.builtin.gromacs import Gromacs + + +class GromacsSwaxs(Gromacs): + """Modified Gromacs for small-angle scattering calculations (SAXS/WAXS/SANS)""" + + homepage = 'https://biophys.uni-saarland.de/swaxs.html' + url = 'https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-2019.swaxs-0.1/gromacs-swaxs-release-2019.swaxs-0.1.tar.bz2' + git = 'https://gitlab.com/cbjh/gromacs-swaxs.git' + maintainers = ['w8jcik'] + + version('2019.6-0.1', sha256='91da09eed80646d6a1c500be78891bef22623a19795a9bc89adf9f2ec4f85635', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-2019.swaxs-0.1/gromacs-swaxs-release-2019.swaxs-0.1.tar.bz2') + + version('2018.8-0.2', sha256='f8bf0d363334a9117a2a8deb690dadaa826b73b57a761949c7846a13b84b5af5', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-2018.swaxs-0.2/gromacs-swaxs-release-2018.swaxs-0.2.tar.bz2') + + version('2018.8-0.1', sha256='478f45286dfedb8f01c2d5bf0773a391c2de2baf85283ef683e911bc43e24675', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-2018.swaxs-0.1/gromacs-swaxs-release-2018.swaxs-0.1.tar.bz2') + + version('2016.6-0.1', sha256='11e8ae6b3141f356bae72b595737a1f253b878d313169703ba33a69ded01a04e', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-2016.swaxs-0.1/gromacs-swaxs-release-2016.swaxs-0.1.tar.bz2') + + version('5.1.5-0.3', sha256='a9e8382eec3cc0d943e1869f13945ea4a971a95a70eb314c1f26a17fa7d03792', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-5-1.swaxs-0.3/gromacs-swaxs-release-5-1.swaxs-0.3.tar.bz2') + + version('5.0.7-0.5', sha256='7f7f69726472a641a5443f1993a6e1fb8cfa9c74aeaf46e8c5d1db37005ece79', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-5-0.swaxs-0.5/gromacs-swaxs-release-5-0.swaxs-0.5.tar.bz2') + + version('4.6.7-0.8', sha256='1cfa34fe9ff543b665cd556f3395a9aa67f916110ba70255c97389eafe8315a2', + url='https://gitlab.com/cbjh/gromacs-swaxs/-/archive/release-4-6.swaxs-0.8/gromacs-swaxs-release-4-6.swaxs-0.8.tar.bz2') + + conflicts('+plumed') + conflicts('+opencl') + conflicts('+sycl') + + def remove_parent_versions(self): + """ + By inheriting GROMACS package we also inherit versions. + They are not valid, so we are removing them. + """ + + for version_key in Gromacs.versions.keys(): + if version_key in self.versions: + del self.versions[version_key] + + def __init__(self, spec): + super(GromacsSwaxs, self).__init__(spec) + + self.remove_parent_versions() |