Merge branch 'fetch-potentials' into feature-cnt

cmake/CMakeLists.txt

@@ -126,7 +126,7 @@ set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
   REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
   USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK USER-COLVARS
   USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB
-  USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
+  USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE
   USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REACTION
   USER-REAXC USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY
   USER-UEF USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS USER-MESONT)
@@ -365,6 +365,15 @@ target_link_libraries(lammps PRIVATE ${MATH_LIBRARIES})
 include(StyleHeaderUtils)
 RegisterStyles(${LAMMPS_SOURCE_DIR})
 
+########################################################
+# Fetch missing external files and archives for packages
+########################################################
+foreach(PKG ${STANDARD_PACKAGES} ${SUFFIX_PACKAGES})
+  if(PKG_${PKG})
+    FetchPotentials(${LAMMPS_SOURCE_DIR}/${PKG} ${LAMMPS_POTENTIALS_DIR})
+  endif()
+endforeach()
+
 ##############################################
 # add sources of enabled packages
 ############################################

cmake/Modules/LAMMPSUtils.cmake

@@ -85,3 +85,20 @@ function(GenerateBinaryHeader varname outfile files)
         file(APPEND ${outfile} "const unsigned int ${varname}_size = sizeof(${varname});\n")
     endforeach()
 endfunction(GenerateBinaryHeader)
+
+# fetch missing potential files
+function(FetchPotentials pkgfolder potfolder)
+  if (EXISTS "${pkgfolder}/potentials.txt")
+    set(LAMMPS_POTENTIALS_URL "https://download.lammps.org/potentials")
+    file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
+    foreach(line ${linelist})
+      string(FIND ${line} " " blank)
+      math(EXPR plusone "${blank}+1")
+      string(SUBSTRING ${line} 0 ${blank} pot)
+      string(SUBSTRING ${line} ${plusone} -1 sum)
+      message(STATUS "Checking external potential ${pot} from ${LAMMPS_POTENTIALS_URL}")
+      file(DOWNLOAD "${LAMMPS_POTENTIALS_URL}/${pot}.${sum}" "${LAMMPS_POTENTIALS_DIR}/${pot}"
+        EXPECTED_HASH MD5=${sum} SHOW_PROGRESS)
+    endforeach()
+  endif()
+endfunction(FetchPotentials)

cmake/Modules/Packages/GPU.cmake

@@ -126,7 +126,7 @@ if(GPU_API STREQUAL "CUDA")
 elseif(GPU_API STREQUAL "OPENCL")
   if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
     # download and unpack support binaries for compilation of windows binaries.
-    set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty")
+    set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty")
     file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
             EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
     execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})

cmake/Modules/Packages/USER-SMD.cmake

@@ -9,7 +9,7 @@ if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
   include(ExternalProject)
   ExternalProject_Add(Eigen3_build
-    URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
+    URL https://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz
     URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
   )

doc/src/pair_mesocnt.rst

@@ -118,7 +118,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-This style is part of the USER-MISC package.  It is only
+This style is part of the USER-MESONT package.  It is only
 enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 This pair potential requires the :doc:`newton <newton>` setting to be

lib/smd/Install.py

@@ -78,7 +78,7 @@ if pathflag:
 if buildflag:
   print("Downloading Eigen ...")
   eigentar = os.path.join(homepath, tarball)
-  url = "http://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
+  url = "https://bitbucket.org/eigen/eigen/get/%s.tar.gz" % version
   geturl(url, eigentar)
 
   # verify downloaded archive integrity via md5 checksum, if known.

potentials/.gitignore

@@ -0,0 +1 @@
+C_10_10.mesocnt

src/Fetch.sh

@@ -0,0 +1,40 @@
+# transparently fetch external files for a given package
+
+fetch_potentials() {
+    pdir="$1"
+    shift
+
+    type curl > /dev/null 2>&1 && have_curl=1 || have_curl=0
+    type wget > /dev/null 2>&1 && have_wget=1 || have_wget=0
+    if [ $have_curl -ne 1 ] && [ $have_wget -ne 1 ]
+    then \
+        echo "Need 'curl' or 'wget' to fetch external potential files"
+        return
+    fi
+
+    while [ $# -gt 1 ]
+    do \
+        file=$1; sum=$2
+        shift; shift
+
+        echo ${sum} ${pdir}/${file} | md5sum -c - > /dev/null 2>&1 \
+            && need_fetch=0 || need_fetch=1
+        if [ ${need_fetch} -eq 1 ]
+        then \
+            url="https://download.lammps.org/potentials/${file}.${sum}"
+            echo "Fetching external potential file ${file} from ${url}"
+            if [ ${have_curl} ]
+            then \
+                curl -L -o ${pdir}/${file} ${url}
+            elif [ ${have_wget} ]
+            then \
+                wget -O ${pdir}/${file} ${url}
+            fi
+        fi
+   done
+}
+
+if [ -f "$1/potentials.txt" ]
+then
+    fetch_potentials "$1/../../potentials" `sed -e 's/#.*$//' "$1/potentials.txt"`
+fi

src/Makefile

@@ -280,7 +280,7 @@ install-python:
 tar:
 	@cd STUBS; $(MAKE) clean
 	@cd ..; tar cvzf src/$(ROOT)_src.tar.gz \
-	  src/Make* src/Package.sh src/Depend.sh src/Install.sh \
+	  src/Make* src/Package.sh src/Depend.sh src/Install.sh src/Fetch.sh \
 	  src/MAKE src/DEPEND src/*.cpp src/*.h src/STUBS \
 	  $(patsubst %,src/%,$(PACKAGEUC)) $(patsubst %,src/%,$(PACKUSERUC)) \
           --exclude=*/.svn
@@ -369,6 +369,7 @@ yes-%:
 	  cd $(YESDIR); $(SHELL) ../Install.sh 1; cd ..; \
 		$(SHELL) Depend.sh $(YESDIR) 1; \
 	fi;
+	@$(SHELL) Fetch.sh $(YESDIR)
 
 no-%:
 	@if [ ! -e $(NODIR) ]; then \

src/USER-MESONT/potentials.txt

@@ -0,0 +1,3 @@
+# list of potential files to be fetched when this package is installed
+# potential file  md5sum
+C_10_10.mesocnt 028de73ec828b7830d762702eda571c1

src/fmt/format.h

@@ -76,7 +76,7 @@
 #if __cplusplus == 201103L || __cplusplus == 201402L
 #  if defined(__clang__)
 #    define FMT_FALLTHROUGH [[clang::fallthrough]]
-#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI)
+#  elif FMT_GCC_VERSION >= 700 && !defined(__PGI) && !defined(__INTEL_COMPILER)
 #    define FMT_FALLTHROUGH [[gnu::fallthrough]]
 #  else
 #    define FMT_FALLTHROUGH