Unverified Commit 6e7e3659 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1888 from lammps/release-preparation 

Documentation and Build script and Info updates for stable release
parents 669a49e9 3c277409

cmake/CMakeLists.txt

+10 −11
Original line number Diff line number Diff line
@@ -36,7 +36,6 @@ get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) 
include(PreventInSourceBuilds)



if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

  #release comes with -O3 by default

  set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)

endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS)

string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE)
@@ -420,7 +419,7 @@ endforeach() 
##############################################

# add lib sources of (simple) enabled packages

############################################

foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD USER-QMMM)

foreach(SIMPLE_LIB POEMS USER-ATC USER-AWPMD USER-H5MD)

  if(PKG_${SIMPLE_LIB})

    string(REGEX REPLACE "^USER-" "" PKG_LIB "${SIMPLE_LIB}")

    string(TOLOWER "${PKG_LIB}" PKG_LIB)
@@ -682,7 +681,7 @@ endforeach() 


get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS)

include(FeatureSummary)

feature_summary(DESCRIPTION "The following packages have been found:" WHAT PACKAGES_FOUND)

feature_summary(DESCRIPTION "The following tools and libraries have been found and configured:" WHAT PACKAGES_FOUND)

message(STATUS "<<< Build configuration >>>

   Build type       ${CMAKE_BUILD_TYPE}

   Install path     ${CMAKE_INSTALL_PREFIX}
@@ -702,7 +701,7 @@ if (${_index} GREATER -1) 
endif()

list (FIND LANGUAGES "C" _index)

if (${_index} GREATER -1)

  message(STATUS "C Compiler ${CMAKE_C_COMPILER}

  message(STATUS "C compiler ${CMAKE_C_COMPILER}

     Type     ${CMAKE_C_COMPILER_ID}

     Version  ${CMAKE_C_COMPILER_VERSION}

     C Flags  ${CMAKE_C_FLAGS} ${CMAKE_C_FLAGS_${BTYPE}}")
@@ -712,22 +711,22 @@ if(CMAKE_EXE_LINKER_FLAGS) 
   Executable      ${CMAKE_EXE_LINKER_FLAGS}")

endif()

if(BUILD_SHARED_LIBS)

  message(STATUS "Shared libraries  ${CMAKE_SHARED_LINKER_FLAGS}")

  message(STATUS "Shared library flags:  ${CMAKE_SHARED_LINKER_FLAGS}")

else()

  message(STATUS "Static libraries  ${CMAKE_STATIC_LINKER_FLAGS}")

  message(STATUS "Static library flags:  ${CMAKE_STATIC_LINKER_FLAGS}")

endif()

message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}")

if(BUILD_MPI)

  message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")

  message(STATUS "Using MPI with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}")

endif()

if(PKG_GPU)

  message(STATUS "GPU Api: ${GPU_API}")

  message(STATUS "GPU API: ${GPU_API}")

  if(GPU_API STREQUAL "CUDA")

    message(STATUS "GPU Arch: ${GPU_ARCH}")

    message(STATUS "GPU architecture: ${GPU_ARCH}")

  elseif(GPU_API STREQUAL "OPENCL")

    message(STATUS "OCL Tune: ${OCL_TUNE}")

    message(STATUS "OpenCL parameter tuning: ${OCL_TUNE}")

  endif()

  message(STATUS "GPU Precision: ${GPU_PREC}")

  message(STATUS "GPU precision: ${GPU_PREC}")

endif()

if(PKG_KOKKOS)

  message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}")

cmake/Modules/FindQE.cmake

deleted100644 → 0
+0 −29
Original line number Diff line number Diff line 
# - Find quantum-espresso

# Find the native QE headers and libraries.

#

#  QE_INCLUDE_DIRS - where to find quantum-espresso.h, etc.

#  QE_LIBRARIES    - List of libraries when using quantum-espresso.

#  QE_FOUND        - True if quantum-espresso found.

#



find_path(QE_INCLUDE_DIR libqecouple.h PATH_SUFFIXES COUPLE/include)



find_library(QECOUPLE_LIBRARY NAMES qecouple)

find_library(PW_LIBRARY NAMES pw)

find_library(QEMOD_LIBRARY NAMES qemod)

find_library(QEFFT_LIBRARY NAMES qefft)

find_library(QELA_LIBRARY NAMES qela)

find_library(CLIB_LIBRARY NAMES clib)

find_library(IOTK_LIBRARY NAMES iotk)





set(QE_LIBRARIES ${QECOUPLE_LIBRARY} ${PW_LIBRARY} ${QEMOD_LIBRARY} ${QEFFT_LIBRARY} ${QELA_LIBRARY} ${CLIB_LIBRARY} ${IOTK_LIBRARY})

set(QE_INCLUDE_DIRS ${QE_INCLUDE_DIR})



include(FindPackageHandleStandardArgs)

# handle the QUIETLY and REQUIRED arguments and set QE_FOUND to TRUE

# if all listed variables are TRUE



find_package_handle_standard_args(QE DEFAULT_MSG QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY QE_INCLUDE_DIR)



mark_as_advanced(QE_INCLUDE_DIR QECOUPLE_LIBRARY PW_LIBRARY QEMOD_LIBRARY QEFFT_LIBRARY QELA_LIBRARY CLIB_LIBRARY IOTK_LIBRARY)

cmake/Modules/Packages/USER-QMMM.cmake

+9 −5
Original line number Diff line number Diff line 
if(PKG_USER-QMMM)

  enable_language(Fortran)

  enable_language(C)



  message(WARNING "Building QMMM with CMake is still experimental")

  find_package(QE REQUIRED)

  include_directories(${QE_INCLUDE_DIRS})

  list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES})

  if(NOT BUILD_LIB)

    message(FATAL_ERROR "Building a QM/MM executable with USER-QMMM requires BUILD_LIB=yes")

  endif()

  if(NOT BUILD_SHARED_LIBS)

    message(WARNING "It is recommended to use BUILD_SHARED_LIBS=yes with USER-QMMM")

  endif()

  add_library(qmmm STATIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm/libqmmm.c)

  list(APPEND LAMMPS_LINK_LIBS qmmm)

  target_include_directories(qmmm PUBLIC ${LAMMPS_LIB_SOURCE_DIR}/qmmm)

endif()

doc/.gitignore

+2 −0
Original line number Diff line number Diff line 
/old

/html

/html-offline

/latex

/mathjax

/spelling

/LAMMPS.epub

/LAMMPS.mobi

doc/Makefile

+31 −19
Original line number Diff line number Diff line
@@ -4,6 +4,7 @@ SHELL = /bin/bash 
BUILDDIR      = ${CURDIR}

RSTDIR        = $(BUILDDIR)/src

VENV          = $(BUILDDIR)/docenv

MATHJAX       = $(BUILDDIR)/mathjax

TXT2RST       = $(VENV)/bin/txt2rst

ANCHORCHECK   = $(VENV)/bin/rst_anchor_check
@@ -28,7 +29,7 @@ endif 


SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())')



.PHONY: help clean-all clean epub mobi rst html pdf venv spelling anchor_check style_check

.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check



# ------------------------------------------
@@ -44,34 +45,32 @@ help: 
	@echo "  clean-all     reset the entire build environment"

	@echo "  anchor_check  scan for duplicate anchor labels"

	@echo "  style_check   check for complete and consistent style lists"

	@echo "  package_check check for complete and consistent package lists"

	@echo "  spelling      spell-check the manual"



# ------------------------------------------



clean-all: clean

	rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees

	rm -rf $(BUILDDIR)/docenv $(BUILDDIR)/doctrees $(BUILDDIR)/mathjax



clean:

clean: clean-spelling

	rm -rf html epub latex

	rm -rf spelling



clean-spelling:

	rm -rf spelling



rst: clean $(ANCHORCHECK)



html: $(ANCHORCHECK)

html: $(ANCHORCHECK) $(MATHJAX)

	@(\

		. $(VENV)/bin/activate ;\

		sphinx-build $(SPHINXEXTRA) -b html -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) html ;\

		echo "############################################" ;\

		rst_anchor_check src/*.rst ;\

		python utils/check-packages.py -s ../src -d src ;\

		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\

		python utils/check-styles.py -s ../src -d src ;\

		echo "############################################" ;\

		deactivate ;\

	)

	-rm html/searchindex.js

	@rm -rf html/_sources

	@rm -rf html/PDF

	@rm -rf html/USER
@@ -84,9 +83,11 @@ html: $(ANCHORCHECK) 
	@rm -rf html/USER/.[sg]*

	@rm -rf html/USER/*/.[sg]*

	@rm -rf html/USER/*/*.[sg]*

	@mkdir -p html/_static/mathjax

	@cp -r $(MATHJAX)/es5 html/_static/mathjax/

	@echo "Build finished. The HTML pages are in doc/html."



spelling: utils/sphinx-config/false_positives.txt

spelling: $(VENV) utils/sphinx-config/false_positives.txt

	@(\

		. $(VENV)/bin/activate ;\

		pip install sphinxcontrib-spelling ;\
@@ -96,7 +97,7 @@ spelling: utils/sphinx-config/false_positives.txt 
	)

	@echo "Spell check finished."



epub:

epub: $(VENV)

	@mkdir -p epub/JPG

	@rm -f LAMMPS.epub

	@cp src/JPG/lammps-logo.png epub/
@@ -128,6 +129,7 @@ pdf: $(ANCHORCHECK) 
		sphinx-build $(SPHINXEXTRA) -b latex -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) latex ;\

		echo "############################################" ;\

		rst_anchor_check src/*.rst ;\

		python utils/check-packages.py -s ../src -d src ;\

		env LC_ALL=C grep -n '[^ -~]' $(RSTDIR)/*.rst ;\

		python utils/check-styles.py -s ../src -d src ;\

		echo "############################################" ;\
@@ -171,13 +173,20 @@ anchor_check : $(ANCHORCHECK) 
		deactivate ;\

	)



style_check :

style_check : $(VENV)

	@(\

		. $(VENV)/bin/activate ;\

		python utils/check-styles.py -s ../src -d src ;\

		deactivate ;\

	)



package_check : $(VENV)

	@(\

		. $(VENV)/bin/activate ;\

		python utils/check-packages.py -s ../src -d src ;\

		deactivate ;\

	)



# ------------------------------------------



$(VENV):
@@ -190,6 +199,9 @@ $(VENV): 
		deactivate;\

	)



$(MATHJAX):

	@git clone --depth 1 https://github.com/mathjax/MathJax.git mathjax



$(TXT2RST) $(ANCHORCHECK): $(VENV)

	@( \

		. $(VENV)/bin/activate; \

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