2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2015,2016,2017, by the GROMACS development team, led by
5 # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
6 # and including many others, as listed in the AUTHORS file in the
7 # top-level source directory and at http://www.gromacs.org.
9 # GROMACS is free software; you can redistribute it and/or
10 # modify it under the terms of the GNU Lesser General Public License
11 # as published by the Free Software Foundation; either version 2.1
12 # of the License, or (at your option) any later version.
14 # GROMACS is distributed in the hope that it will be useful,
15 # but WITHOUT ANY WARRANTY; without even the implied warranty of
16 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
17 # Lesser General Public License for more details.
19 # You should have received a copy of the GNU Lesser General Public
20 # License along with GROMACS; if not, see
21 # http://www.gnu.org/licenses, or write to the Free Software Foundation,
22 # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
24 # If you want to redistribute modifications to GROMACS, please
25 # consider that scientific software is very special. Version
26 # control is crucial - bugs must be traceable. We will be happy to
27 # consider code for inclusion in the official distribution, but
28 # derived work must not be called official GROMACS. Details are found
29 # in the README & COPYING files - if they are missing, get the
30 # official version at http://www.gromacs.org.
32 # To help us fund GROMACS development, we humbly ask that you cite
33 # the research papers on the package. Check out http://www.gromacs.org.
37 # These are accessible later in the script, just like other
38 # declared options, via e.g. context.opts.release.
40 'mdrun-only': Option.simple,
41 'static': Option.simple,
42 'reference': Option.simple,
43 'release': Option.simple,
44 'release-with-debug-info': Option.simple,
45 'asan': Option.simple,
47 'fftpack': Option.simple,
48 'double': Option.simple,
49 'thread-mpi': Option.bool,
51 'opencl': Option.bool,
52 'openmp': Option.bool,
53 'nranks': Option.string,
54 'npme': Option.string,
55 'gpu_id': Option.string
58 extra_projects = [Project.REGRESSIONTESTS]
60 def do_build(context):
62 cmake_opts['GMX_COMPILER_WARNINGS'] = 'ON'
63 cmake_opts['GMX_DEFAULT_SUFFIX'] = 'OFF'
64 cmake_opts['CMAKE_BUILD_TYPE'] = 'Debug'
66 if context.opts.reference:
67 cmake_opts['CMAKE_BUILD_TYPE'] = 'Reference'
68 elif context.opts.release:
69 cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithAssert'
70 elif context.opts['release-with-debug-info']:
71 cmake_opts['CMAKE_BUILD_TYPE'] = 'RelWithDebInfo'
72 elif context.opts.asan:
73 cmake_opts['CMAKE_BUILD_TYPE'] = 'ASAN'
74 elif context.opts.tsan:
75 cmake_opts['CMAKE_BUILD_TYPE'] = 'TSAN'
77 if context.opts.static:
78 cmake_opts['BUILD_SHARED_LIBS'] = 'OFF'
81 cmake_opts['CMAKE_TOOLCHAIN_FILE'] = 'Platform/XeonPhi'
83 if context.opts.double:
84 cmake_opts['GMX_DOUBLE'] = 'ON'
86 if context.opts.simd is None:
87 cmake_opts['GMX_SIMD'] = 'None'
89 cmake_opts['GMX_SIMD'] = context.opts.simd
90 if context.opts.gpu or context.opts.opencl:
91 cmake_opts['GMX_GPU'] = 'ON'
92 if context.opts.opencl:
93 context.env.set_env_var('CUDA_PATH', context.env.cuda_root)
94 context.env.set_env_var('AMDAPPSDKROOT', context.env.amdappsdk_root)
95 cmake_opts['GMX_USE_OPENCL'] = 'ON'
97 cmake_opts['CUDA_TOOLKIT_ROOT_DIR'] = context.env.cuda_root
98 cmake_opts['CUDA_HOST_COMPILER'] = context.env.cuda_host_compiler
100 cmake_opts['GMX_GPU'] = 'OFF'
101 if context.opts.thread_mpi is False:
102 cmake_opts['GMX_THREAD_MPI'] = 'OFF'
104 cmake_opts['GMX_MPI'] = 'ON'
105 if context.opts.openmp is False:
106 cmake_opts['GMX_OPENMP'] = 'OFF'
109 cmake_opts['GMX_FFT_LIBRARY'] = 'mkl'
110 elif context.opts.fftpack:
111 cmake_opts['GMX_FFT_LIBRARY'] = 'fftpack'
112 if context.opts.mkl or context.opts.atlas:
113 cmake_opts['GMX_EXTERNAL_BLAS'] = 'ON'
114 cmake_opts['GMX_EXTERNAL_LAPACK'] = 'ON'
117 cmake_opts['GMX_X11'] = 'ON'
119 regressiontests_path = context.workspace.get_project_dir(Project.REGRESSIONTESTS)
121 if context.job_type == JobType.RELEASE:
122 cmake_opts['REGRESSIONTEST_PATH'] = regressiontests_path
124 if context.opts.mdrun_only:
125 cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
127 context.env.set_env_var('GMX_NO_TERM', '1')
129 context.run_cmake(cmake_opts)
130 context.build_target(target=None, keep_going=True)
132 # TODO: Consider if it would be better to split this into a separate build
133 # script, since it is somewhat different, even though it benefits from some
134 # of the same build options.
135 if context.job_type == JobType.RELEASE:
136 context.build_target(target='check', keep_going=True)
137 context.build_target(target='install')
138 if context.opts.mdrun_only:
139 context.workspace.clean_build_dir()
140 cmake_opts['REGRESSIONTEST_PATH'] = None
141 cmake_opts['GMX_BUILD_MDRUN_ONLY'] = 'ON'
142 context.run_cmake(cmake_opts)
143 context.build_target(target=None, keep_going=True)
144 context.build_target(target='check', keep_going=True)
145 context.build_target(target='install')
146 gmxrc_cmd = '. ' + os.path.join(context.workspace.install_dir, 'bin', 'GMXRC')
147 context.env.run_env_script(gmxrc_cmd)
148 cmd = [os.path.join(regressiontests_path, 'gmxtest.pl'), '-nosuffix', 'all']
151 if context.opts.double:
153 if context.opts.mdrun_only:
154 cmd += ['-mdrun', 'mdrun']
155 context.run_cmd(cmd, failure_message='Regression tests failed to execute')
156 # TODO: Add testing for building the template.
157 # TODO: Generalize the machinery here such that it can easily be used
158 # also for non-release builds.
160 context.build_target(target='tests', keep_going=True)
162 context.run_ctest(args=['--output-on-failure'])
164 context.build_target(target='install')
165 # TODO: Consider what could be tested about the installed binaries.
167 if not context.opts.mdrun_only:
168 context.env.prepend_path_env(os.path.join(context.workspace.build_dir, 'bin'))
169 context.chdir(regressiontests_path)
171 use_tmpi = not context.opts.mpi and context.opts.thread_mpi is not False
173 cmd = 'perl gmxtest.pl -mpirun mpirun -xml -nosuffix all'
174 if context.opts.asan:
175 cmd+=' -parse asan_symbolize.py'
177 # setting this stuff below is just a temporary solution,
178 # it should all be passed as a proper the runconf from outside
179 # The whole mechanism should be rethought in #1587.
182 elif context.opts.openmp:
183 # OpenMP should always work when compiled in! Currently not set if
187 if context.opts.gpu_id:
188 cmd += ' -gpu_id ' + context.opts.gpu_id
190 if context.opts.nranks:
191 nranks = context.opts.nranks
195 if context.opts.npme:
196 cmd += ' -npme ' + context.opts.npme
199 cmd += ' -np ' + nranks
201 cmd += ' -nt ' + nranks
202 if context.opts.double:
204 context.run_cmd(cmd, shell=True, failure_message='Regression tests failed to execute')