Merge pull request #1972 from akohlmey/collected-small-changes (01cd32eb) · Commits · 郑智淋 / lammps

cmake/presets/intel.cmake

+0 −1

Original line number	Original line	Diff line number	Diff line
	@@ -2,7 +2,6 @@

	set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE)		set(CMAKE_CXX_COMPILER "icpc" CACHE STRING "" FORCE)
	set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)		set(CMAKE_C_COMPILER "icc" CACHE STRING "" FORCE)
	set(CMAKE_CXX_FLAGS "-O3 -DNDEBG" CACHE STRING "" FORCE)
	set(MPI_CXX "icpc" CACHE STRING "" FORCE)		set(MPI_CXX "icpc" CACHE STRING "" FORCE)
	set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)		set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
	unset(HAVE_OMP_H_INCLUDE CACHE)		unset(HAVE_OMP_H_INCLUDE CACHE)

cmake/presets/mingw-cross.cmake

+2 −1

Original line number	Original line	Diff line number	Diff line
	@@ -23,6 +23,7 @@ set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE)
	set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)		set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE)
	set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)		set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE)
	set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE)		set(CMAKE_TUNE_FLAGS "-Wno-missing-include-dirs" CACHE STRING "" FORCE)
	set(CMAKE_EXE_LINKER_FLAGS "--enable-stdcall-fixup" CACHE STRING "" FORCE)		set(CMAKE_EXE_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE)
			set(CMAKE_SHARED_LINKER_FLAGS "-Wl,--enable-stdcall-fixup" CACHE STRING "" FORCE)
	set(BUILD_TOOLS ON CACHE BOOL "" FORCE)		set(BUILD_TOOLS ON CACHE BOOL "" FORCE)
	set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")		set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer")

doc/Makefile

+12 −3

Original line number	Original line	Diff line number	Diff line
	@@ -12,6 +12,7 @@ PYTHON = $(shell which python3)
	VIRTUALENV = virtualenv		VIRTUALENV = virtualenv
	HAS_PYTHON3 = NO		HAS_PYTHON3 = NO
	HAS_VIRTUALENV = NO		HAS_VIRTUALENV = NO
			HAS_PDFLATEX = NO

	ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0)		ifeq ($(shell which python3 >/dev/null 2>&1; echo $$?), 0)
	HAS_PYTHON3 = YES		HAS_PYTHON3 = YES
	@@ -27,6 +28,11 @@ VIRTUALENV = virtualenv
	HAS_VIRTUALENV = YES		HAS_VIRTUALENV = YES
	endif		endif

			ifeq ($(shell which pdflatex >/dev/null 2>&1; echo $$?), 0)
			HAS_PDFLATEX = YES
			endif


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

	.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check		.PHONY: help clean-all clean clean-spelling epub mobi rst html pdf spelling anchor_check style_check
	@@ -86,8 +92,7 @@ html: $(ANCHORCHECK) $(MATHJAX)
	spelling: $(VENV) utils/sphinx-config/false_positives.txt		spelling: $(VENV) utils/sphinx-config/false_positives.txt
	@(\		@(\
	. $(VENV)/bin/activate ;\		. $(VENV)/bin/activate ;\
	pip install sphinxcontrib-spelling ;\		cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ; env PYTHONWARNINGS= \
	cp utils/sphinx-config/false_positives.txt $(RSTDIR)/ ;\
	sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\		sphinx-build -b spelling -c utils/sphinx-config -d $(BUILDDIR)/doctrees $(RSTDIR) spelling ;\
	deactivate ;\		deactivate ;\
	)		)
	@@ -113,6 +118,7 @@ mobi: epub
	@echo "Conversion finished. The MOBI manual file is created."		@echo "Conversion finished. The MOBI manual file is created."

	pdf: $(ANCHORCHECK)		pdf: $(ANCHORCHECK)
			@if [ "$(HAS_PDFLATEX)" == "NO" ] ; then echo "PDFLaTeX was not found! Please check README.md for further instructions" 1>&2; exit 1; fi
	@(\		@(\
	cd src/Developer; \		cd src/Developer; \
	pdflatex developer; \		pdflatex developer; \
	@@ -187,7 +193,10 @@ $(VENV):
	@( \		@( \
	$(VIRTUALENV) -p $(PYTHON) $(VENV); \		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
	. $(VENV)/bin/activate; \		. $(VENV)/bin/activate; \
	pip install Sphinx; \		pip install --upgrade pip; \
			pip install Sphinx==2.4.4; \
			pip install sphinxcontrib-spelling ;\
			pip install breathe; \
	deactivate;\		deactivate;\
	)		)

doc/README

+6 −0

Original line number	Original line	Diff line number	Diff line
	@@ -93,12 +93,18 @@ support for PDFLaTeX. Also the following LaTeX packages need
	to be installed (e.g. from texlive):		to be installed (e.g. from texlive):
	- amsmath		- amsmath
	- babel		- babel
			- capt-of
	- cmap		- cmap
	- fncychap		- fncychap
			- framed
	- geometry		- geometry
	- hyperref		- hyperref
	- hypcap		- hypcap
			- needspace
	- times		- times
			- tabulary
			- upquote
			- wrapfig
	----------------		----------------

	Installing prerequisites for epub build		Installing prerequisites for epub build

doc/src/minimize.rst

+1 −1

Original line number	Original line	Diff line number	Diff line
	@@ -64,7 +64,7 @@ performed using a line search algorithm. The line search typically
	evaluates forces and energies several times to set new coordinates.		evaluates forces and energies several times to set new coordinates.
	Currently, a backtracking algorithm is used which may not be optimal		Currently, a backtracking algorithm is used which may not be optimal
	in terms of the number of force evaluations performed, but appears to		in terms of the number of force evaluations performed, but appears to
	be more robust than previous line searches we've tried. The		be more robust than previous line searches we have tried. The
	backtracking method is described in Nocedal and Wright's Numerical		backtracking method is described in Nocedal and Wright's Numerical
	Optimization (Procedure 3.1 on p 41).		Optimization (Procedure 3.1 on p 41).

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