Free more memory in grompp and mdrun
[gromacs.git] / docs / CMakeLists.txt
blobf18d56fd4a1cab6158aaef5a8ccb555d9b7e7135
2 # This file is part of the GROMACS molecular simulation package.
4 # Copyright (c) 2014,2015,2016,2017,2018, 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.
35 # This directory provides a unified place for building all kinds of
36 # GROMACS documentation. This includes some "static" content (Doxygen
37 # code documentation, reference manual, install guide, old online HTML
38 # images), and content generated from the gmx program for the various
39 # tools (man and HTML pages). It also provides the "webpage" target,
40 # that combines all of the above (except man pages in man format) into
41 # a form suitable for automated deployment to the GROMACS website. It
42 # also provides the INSTALL file for the tarball.
44 # The webpage is mostly built by Sphinx.  Variable values for Sphinx
45 # substitutions are configured by CMake (for things like version numbers),
46 # using gmx_configure_version_file().  This happens during build time instead
47 # of configure time, because 1) some of the version variables are only
48 # available during build time, and 2) we don't want to do all the Sphinx setup
49 # during configuration to save some time when not building the content.
50 # All the generated values get put into conf-vars.py (generated from
51 # conf-vars.py.cmakein), which in turn is included by the Sphinx configuration
52 # file conf.py.
54 set(SOURCE_MD5SUM "unknown" CACHE STRING
55     "MD5 sum of the source tarball, normally used only for the pre-release webpage build")
56 # REGRESSIONTEST_MD5SUM is set in cmake/gmxVersionInfo.cmake because it is used also in tests/CMakeLists.txt
57 mark_as_advanced(SOURCE_MD5SUM)
59 set(EXPECTED_DOXYGEN_VERSION 1.8.5)
61 set(EXPECTED_SPHINX_VERSION 1.4.1)
63 if (DEFINED PYTHON_EXECUTABLE)
64     # Keep quiet on subsequent runs of cmake
65     set(PythonInterp_FIND_QUIETLY ON)
66 endif()
67 find_package(PythonInterp 2.7)
68 find_package(Sphinx ${EXPECTED_SPHINX_VERSION} QUIET COMPONENTS pygments)
70 # Even if we aren't going to make the full webpage, set up to put all
71 # the documentation output in the same place, for convenience
72 set(HTML_OUTPUT_DIR "${CMAKE_CURRENT_BINARY_DIR}/html")
73 file(MAKE_DIRECTORY ${HTML_OUTPUT_DIR})
75 # The directory from which man pages will be installed; if it remains
76 # empty, they will be silently skipped.
77 set(MAN_PAGE_DIR)
78 if (SOURCE_IS_SOURCE_DISTRIBUTION)
79     # When building from the tarball, install the bundled man pages
80     # (unless overridden).
81     set(MAN_PAGE_DIR ${CMAKE_CURRENT_SOURCE_DIR})
82 endif()
84 add_subdirectory(doxygen)
85 add_subdirectory(manual)
87 if (SPHINX_FOUND)
88     # We need to have all the Sphinx input files in a single directory, and
89     # since some of them are generated, we copy everything into the build tree,
90     # to this directory.
91     set(SPHINX_INPUT_DIR ${CMAKE_CURRENT_BINARY_DIR}/sphinx-input)
92     set(SPHINX_EXTENSION_PATH ${CMAKE_CURRENT_SOURCE_DIR})
93     if (SOURCE_MD5SUM STREQUAL "unknown")
94         # But for testing the webpage build (e.g. from the repo) we
95         # need a default value.
96         set(REGRESSIONTEST_MD5SUM_STRING "unknown")
97     else()
98         # The real build of the webpage happens from the tarball, and
99         # this should be set to the matching MD5 sum.
100         set(REGRESSIONTEST_MD5SUM_STRING "${REGRESSIONTEST_MD5SUM}")
101     endif()
102     set(SPHINX_SOURCE_FILES
103         index.rst
104         download.rst
105         dev-manual/index.rst
106         dev-manual/build-system.rst
107         dev-manual/commitstyle.rst
108         dev-manual/documentation-generation.rst
109         dev-manual/contribute.rst
110         dev-manual/doxygen.rst
111         dev-manual/error-handling.rst
112         dev-manual/formatting.rst
113         dev-manual/gmxtree.rst
114         dev-manual/includestyle.rst
115         dev-manual/jenkins.rst
116         dev-manual/language-features.rst
117         dev-manual/naming.rst
118         dev-manual/overview.rst
119         dev-manual/redmine-states.png
120         dev-manual/relocatable-binaries.rst
121         dev-manual/reportstyle.rst
122         dev-manual/style.rst
123         dev-manual/testutils.rst
124         dev-manual/tools.rst
125         dev-manual/uncrustify.rst
126         fragments/doxygen-links.rst
127         install-guide/index.rst
128         release-notes/index.rst
129         release-notes/2018/2018.1.rst
130         release-notes/2018/major/highlights.rst
131         release-notes/2018/major/features.rst
132         release-notes/2018/major/performance.rst
133         release-notes/2018/major/tools.rst
134         release-notes/2018/major/bugs-fixed.rst
135         release-notes/2018/major/removed-features.rst
136         release-notes/2018/major/portability.rst
137         release-notes/2018/major/miscellaneous.rst
138         release-notes/2016/2016.5.rst
139         release-notes/2016/2016.4.rst
140         release-notes/2016/2016.3.rst
141         release-notes/2016/2016.2.rst
142         release-notes/2016/2016.1.rst
143         release-notes/2016/major/highlights.rst
144         release-notes/2016/major/new-features.rst
145         release-notes/2016/major/performance.rst
146         release-notes/2016/major/tools.rst
147         release-notes/2016/major/bugs-fixed.rst
148         release-notes/2016/major/removed-features.rst
149         release-notes/2016/major/miscellaneous.rst
150         release-notes/older/index.rst
151         user-guide/index.rst
152         user-guide/cutoff-schemes.rst
153         user-guide/getting-started.rst
154         user-guide/force-fields.rst
155         user-guide/faq.rst
156         user-guide/flow.rst
157         user-guide/floating-point.rst
158         user-guide/system-preparation.rst
159         user-guide/managing-simulations.rst
160         user-guide/mdrun-features.rst
161         user-guide/mdrun-performance.rst
162         user-guide/mdp-options.rst
163         user-guide/run-time-errors.rst
164         user-guide/file-formats.rst
165         user-guide/cmdline.rst
166         user-guide/environment-variables.rst
167         user-guide/terminology.rst
168         user-guide/plotje.gif
169         user-guide/xvgr.gif
170         conf.py
171         links.dat
172         )
174     include(SphinxMacros.cmake)
175     gmx_init_sphinx_setup(${SPHINX_INPUT_DIR})
177     set(SPHINX_CONFIG_VARS_FILE ${SPHINX_INPUT_DIR}/conf-vars.py)
178     gmx_configure_version_file(conf-vars.py.cmakein ${SPHINX_CONFIG_VARS_FILE}
179         EXTRA_VARS
180             SPHINX_EXTENSION_PATH RELENG_PATH
181             EXPECTED_DOXYGEN_VERSION
182             EXPECTED_SPHINX_VERSION
183             CMAKE_MINIMUM_REQUIRED_VERSION REQUIRED_CUDA_VERSION
184             REQUIRED_OPENCL_MIN_VERSION
185             REQUIRED_CUDA_COMPUTE_CAPABILITY REGRESSIONTEST_VERSION
186             SOURCE_MD5SUM REGRESSIONTEST_MD5SUM_STRING
187             GMX_TNG_MINIMUM_REQUIRED_VERSION
188             GMX_LMFIT_MINIMUM_REQUIRED_VERSION
189         COMMENT "Configuring Sphinx configuration file")
190     gmx_add_sphinx_input_file(${SPHINX_CONFIG_VARS_FILE})
191     gmx_add_sphinx_source_files(FILES ${SPHINX_SOURCE_FILES})
192     if (EXISTS ${RELENG_PATH}/docs/FileList.cmake)
193         include(${RELENG_PATH}/docs/FileList.cmake)
194         gmx_add_sphinx_source_files(
195             FROM ${RELENG_PATH}/docs TO dev-manual/releng PREFIX releng/docs/
196             FILES ${RELENG_SPHINX_FILES})
197     else()
198         gmx_add_sphinx_source_files(FILES
199             dev-manual/releng/index.rst
200             dev-manual/releng/jenkins-howto.rst
201             dev-manual/releng/jenkins-ui.rst
202             )
203     endif()
204     gmx_add_sphinx_input_target(sphinx-input)
205     # Remove other rst files from the build tree, since they confuse Sphinx.
206     # Skip generated files in onlinehelp/, and fragments.
207     # The latter do not cause issues with obsolete files, as they
208     # are not considered as Sphinx input files, but will only be
209     # included using an explicit .. include::.
210     gmx_remove_obsolete_sphinx_input_files("^(onlinehelp|fragments)/.*\\\\.rst$")
212     # TODO: Make this remove obsolete .rst files.
213     # TODO: This does not work in cross-compilation scenarios; disable up to
214     # the necessary level.
215     gmx_add_custom_output_target(sphinx-programs OUTPUT STAMP
216         COMMAND ${CMAKE_COMMAND} -E make_directory onlinehelp
217         COMMAND gmx -quiet help -export rst
218         DEPENDS gmx
219         WORKING_DIRECTORY ${SPHINX_INPUT_DIR}
220         COMMENT "Generating reStructuredText help")
221     # This dependency ensures that the directories exist before the
222     # executable tries to write things there.
223     add_dependencies(sphinx-programs sphinx-input)
225     # Make the INSTALL file for CPack for the tarball. This gets put
226     # into the tarball via the CPack rules below, which requires that
227     # the INSTALL file is in a separate directory by itself.
228     set(TEXT_INSTALL_GUIDE_OUTPUT_DIR "install-guide/text")
229     add_custom_target(install-guide
230         COMMAND
231             ${SPHINX_EXECUTABLE}
232             -q -b text
233             -w sphinx-install.log
234             -d ${CMAKE_CURRENT_BINARY_DIR}/install-guide/_doctrees
235             -c ${SPHINX_INPUT_DIR}
236             "${SPHINX_INPUT_DIR}/install-guide"
237             "${TEXT_INSTALL_GUIDE_OUTPUT_DIR}"
238         COMMAND
239             ${CMAKE_COMMAND} -E rename
240             ${TEXT_INSTALL_GUIDE_OUTPUT_DIR}/index.txt
241             ${TEXT_INSTALL_GUIDE_OUTPUT_DIR}/INSTALL
242         WORKING_DIRECTORY
243             ${CMAKE_CURRENT_BINARY_DIR}
244         COMMENT "Building INSTALL with Sphinx"
245         VERBATIM
246         )
247     add_dependencies(install-guide sphinx-input)
248     gmx_cpack_add_generated_source_directory(install-guide/text DESTINATION /)
250     # Sphinx cache with pickled ReST documents
251     set(SPHINX_CACHE_DIR "${CMAKE_CURRENT_BINARY_DIR}/_doctrees")
253     add_custom_target(webpage-sphinx
254         COMMAND
255             ${CMAKE_COMMAND} -E make_directory ${SPHINX_INPUT_DIR}/_static
256         COMMAND
257             ${SPHINX_EXECUTABLE}
258             -q -b html
259             -w sphinx-html.log
260             -d "${SPHINX_CACHE_DIR}"
261             "${SPHINX_INPUT_DIR}"
262             "${HTML_OUTPUT_DIR}"
263         WORKING_DIRECTORY
264             ${CMAKE_CURRENT_BINARY_DIR}
265         COMMENT "Building HTML documentation with Sphinx"
266         VERBATIM
267         )
268     add_dependencies(webpage-sphinx sphinx-input sphinx-programs)
270     add_custom_target(man
271         COMMAND
272             ${SPHINX_EXECUTABLE}
273             -q -b man
274             -w sphinx-man.log
275             -d ${SPHINX_CACHE_DIR}
276             -t do_man
277             ${SPHINX_INPUT_DIR}
278             ${CMAKE_CURRENT_BINARY_DIR}/man
279         COMMENT "Building man pages with Sphinx"
280         VERBATIM)
281     add_dependencies(man sphinx-input sphinx-programs)
282     if (GMX_BUILD_HELP)
283         # If requested, install the man pages built by the 'man' target
284         # created above.  Nothing will be installed if the user did not
285         # manually build the target.
286         set(MAN_PAGE_DIR ${CMAKE_CURRENT_BINARY_DIR})
287     endif()
288 else()
289     add_custom_target(webpage-sphinx
290         COMMAND ${CMAKE_COMMAND} -E echo
291             "HTML pages cannot be built because Sphinx version ${EXPECTED_SPHINX_VERSION} is not available"
292         VERBATIM)
293     add_custom_target(install-guide
294         COMMAND ${CMAKE_COMMAND} -E echo
295             "INSTALL cannot be built because Sphinx version ${EXPECTED_SPHINX_VERSION} is not available"
296         VERBATIM)
297     add_custom_target(man
298         COMMAND ${CMAKE_COMMAND} -E echo
299             "man pages cannot be built because Sphinx version ${EXPECTED_SPHINX_VERSION} is not available"
300         VERBATIM)
301 endif()
303 if (MAN_PAGE_DIR)
304     set(MAN_PAGE_DIR ${MAN_PAGE_DIR}/man)
305     # Trailing slash on directory is significant for
306     # install(DIRECTORY). See CMake docs.
307     install(DIRECTORY ${MAN_PAGE_DIR}/
308         DESTINATION ${MAN_INSTALL_DIR}/man1
309         COMPONENT man OPTIONAL
310         FILES_MATCHING PATTERN "*.1")
311 endif()
312 gmx_cpack_add_generated_source_directory(man)
314 # Determine whether we can build all the HTML pages and content linked from
315 # there.  If not, construct an informative message if the user tries to
316 # build the target; most people never need to know, unless they've asked for
317 # the webpage build.
318 set(HTML_BUILD_IS_POSSIBLE ON)
319 set(HTML_BUILD_NOT_POSSIBLE_REASON)
320 set(HTML_BUILD_WARNINGS)
322 # Next, turn it off if any of the preconditions are unsatisified
323 if (NOT PYTHON_EXECUTABLE)
324     set(HTML_BUILD_IS_POSSIBLE OFF)
325     set(HTML_BUILD_NOT_POSSIBLE_REASON "Python is required")
326 elseif (NOT SPHINX_FOUND)
327     # Hardly anything gets built if Sphinx is not available, so don't bother.
328     set(HTML_BUILD_IS_POSSIBLE OFF)
329     set(HTML_BUILD_NOT_POSSIBLE_REASON "Sphinx version ${EXPECTED_SPHINX_VERSION} is required")
330 endif()
331 if (NOT MANUAL_BUILD_IS_POSSIBLE)
332     list(APPEND HTML_BUILD_WARNINGS
333          "Reference PDF manual was not built, so links to it do not work")
334 endif()
335 if (NOT DOXYGEN_EXECUTABLE)
336     list(APPEND HTML_BUILD_WARNINGS
337         "Doxygen was not available, so links to Doxygen do not work")
338 endif()
339 if (NOT DOXYGEN_DOT_EXECUTABLE)
340     list(APPEND HTML_BUILD_WARNINGS
341         "dot/graphviz was not found, so some graphs are missing")
342 endif()
344 if (HTML_BUILD_IS_POSSIBLE)
345     set(_webpage_target_properties)
346     if (HTML_BUILD_WARNINGS)
347         list(APPEND _webpage_target_properties
348              COMMAND ${CMAKE_COMMAND} -E echo
349                  "webpage was built, but with the following limitations:")
350         foreach(_warning ${HTML_BUILD_WARNINGS})
351         list(APPEND _webpage_target_properties
352              COMMAND ${CMAKE_COMMAND} -E echo " - ${_warning}")
353         endforeach()
354     endif()
356     if (MANUAL_BUILD_IS_POSSIBLE)
357         # Make the PDF reference guide
358         # TODO Try to make the PDF arrive directly in ${HTML_OUTPUT_DIR}
359         # TODO Make this depend on the output of the manual build, so that the
360         # file actually gets copied multiple times.
361         set(_manual_target_location ${HTML_OUTPUT_DIR}/manual-${GMX_VERSION_STRING}.pdf)
362         add_custom_command(
363             OUTPUT ${_manual_target_location}
364             COMMAND ${CMAKE_COMMAND}
365                 -E remove -f ${_manual_target_location}
366             COMMAND ${CMAKE_COMMAND}
367                 -E copy ${CMAKE_CURRENT_BINARY_DIR}/manual/gromacs.pdf ${_manual_target_location}
368             DEPENDS manual
369             VERBATIM)
370         list(APPEND _webpage_target_properties
371              DEPENDS ${_manual_target_location})
372     endif()
374     # The Doxygen configuration in doxygen/Doxyfile-common.cmakein
375     # makes all the Doxygen output directly in
376     # ${HTML_OUTPUT_DIR}/doxygen (and makes the directory if it needs
377     # to).
379     # Add a top-level target that builds everything related to the webpage,
380     # for Jenkins (and possibly others) to use
381     add_custom_target(webpage ${_webpage_target_properties}
382         COMMENT "Building webpage"
383         VERBATIM)
384     add_dependencies(webpage webpage-sphinx doxygen-all)
385 else()
386     add_custom_target(webpage
387         COMMAND ${CMAKE_COMMAND} -E echo
388             "Cannot build webpage because ${HTML_BUILD_NOT_POSSIBLE_REASON}"
389         COMMENT "Webpage build not possible"
390         VERBATIM)
391 endif()