From 9d0e518cc59efddc9122f0a5a1ff29dbf7b7fd18 Mon Sep 17 00:00:00 2001 From: "Ryan S. Elliott" Date: Thu, 28 Mar 2019 15:35:22 -0500 Subject: [PATCH] Updates for kim-api-2.0.2 release --- cmake/CMakeLists.txt | 26 +++++++++---------- ...dKIM-API-V2.cmake => FindKIM-API.cmake.in} | 22 ++++++++-------- doc/src/Build_extras.txt | 2 +- lib/kim/Install.py | 6 ++--- lib/kim/Makefile.lammps | 8 +++--- lib/kim/README | 20 +++++++------- 6 files changed, 42 insertions(+), 42 deletions(-) rename cmake/Modules/{FindKIM-API-V2.cmake => FindKIM-API.cmake.in} (61%) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 9b3125f04b..c003901199 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -207,7 +207,7 @@ include_directories(${LAMMPS_SOURCE_DIR}) if(PKG_USER-ADIOS) # The search for ADIOS2 must come before MPI because # it includes its own MPI search with the latest FindMPI.cmake - # script that defines the MPI::MPI_C target + # script that defines the MPI::MPI_C target enable_language(C) find_package(ADIOS2 REQUIRED) list(APPEND LAMMPS_LINK_LIBS adios2::adios2) @@ -663,19 +663,19 @@ endif() if(PKG_KIM) find_package(CURL) if(CURL_FOUND) - include_directories(${CURL_INCLUDE_DIRS}) + include_directories(${CURL_INCLUDE_DIRS}) list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) add_definitions(-DLMP_KIM_CURL) endif() - option(DOWNLOAD_KIM "Download KIM-API v2 from OpenKIM instead of using an already installed one" OFF) + option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" OFF) if(DOWNLOAD_KIM) - message(STATUS "KIM-API v2 download requested - we will build our own") + message(STATUS "KIM-API download requested - we will build our own") enable_language(C) enable_language(Fortran) include(ExternalProject) ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-v2-2.0.1.txz - URL_MD5 289c57f0c3bc2a549662283cac1c4ef1 + URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz + URL_MD5 537d9c0abd30f85b875ebb584f9143fa BINARY_DIR build CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} @@ -684,17 +684,17 @@ if(PKG_KIM) -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} ) ExternalProject_get_property(kim_build INSTALL_DIR) - set(KIM-API-V2_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api-v2) - set(KIM-API-V2_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api-v2${CMAKE_SHARED_LIBRARY_SUFFIX}) + set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api) + set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) list(APPEND LAMMPS_DEPS kim_build) else() - find_package(KIM-API-V2) - if(NOT KIM-API-V2_FOUND) - message(FATAL_ERROR "KIM-API v2 not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it") + find_package(KIM-API) + if(NOT KIM-API_FOUND) + message(FATAL_ERROR "KIM-API not found, help CMake to find it by setting PKG_CONFIG_PATH, or set DOWNLOAD_KIM=ON to download it") endif() endif() - list(APPEND LAMMPS_LINK_LIBS "${KIM-API-V2_LDFLAGS}") - include_directories(${KIM-API-V2_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") + include_directories(${KIM-API_INCLUDE_DIRS}) endif() if(PKG_MESSAGE) diff --git a/cmake/Modules/FindKIM-API-V2.cmake b/cmake/Modules/FindKIM-API.cmake.in similarity index 61% rename from cmake/Modules/FindKIM-API-V2.cmake rename to cmake/Modules/FindKIM-API.cmake.in index 6ca6e068df..d9397b9aba 100644 --- a/cmake/Modules/FindKIM-API-V2.cmake +++ b/cmake/Modules/FindKIM-API.cmake.in @@ -19,7 +19,7 @@ # # -# Copyright (c) 2013--2018, Regents of the University of Minnesota. +# Copyright (c) 2013--2019, Regents of the University of Minnesota. # All rights reserved. # # Contributors: @@ -28,23 +28,23 @@ # Ryan S. Elliott # -# - Find KIM-API-V2 +# - Find KIM-API # # sets standard pkg_check_modules variables plus: # -# KIM-API-V2-CMAKE_C_COMPILER -# KIM-API-V2-CMAKE_CXX_COMPILER -# KIM-API-V2-CMAKE_Fortran_COMPILER +# KIM-API-CMAKE_C_COMPILER +# KIM-API-CMAKE_CXX_COMPILER +# KIM-API-CMAKE_Fortran_COMPILER # find_package(PkgConfig REQUIRED) include(FindPackageHandleStandardArgs) -pkg_check_modules(KIM-API-V2 REQUIRED libkim-api-v2>=2.0) +pkg_check_modules(KIM-API REQUIRED libkim-api>=2.0) -pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api-v2 CMAKE_C_COMPILER) -pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api-v2 CMAKE_CXX_COMPILER) -pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api-v2 CMAKE_Fortran_COMPILER) +pkg_get_variable(KIM-API-V2-CMAKE_C_COMPILER libkim-api CMAKE_C_COMPILER) +pkg_get_variable(KIM-API-V2-CMAKE_CXX_COMPILER libkim-api CMAKE_CXX_COMPILER) +pkg_get_variable(KIM-API-V2_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) -# handle the QUIETLY and REQUIRED arguments and set KIM-API-V2_FOUND to TRUE +# handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API-V2 REQUIRED_VARS KIM-API-V2_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 65a05c267e..f4111c51f2 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -195,7 +195,7 @@ https://openkim.org/browse/models/by-model-drivers If DOWNLOAD_KIM is set, the KIM library will be downloaded and built inside the CMake build directory. If the KIM library is already on your system (in a location CMake cannot find it), set the PKG_CONFIG_PATH -environment variable so that libkim-api-v2 can be found. +environment variable so that libkim-api can be found. [Traditional make]: diff --git a/lib/kim/Install.py b/lib/kim/Install.py index dfb6bc53dc..c3588241c4 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-v2-2.0.1" +version = "kim-api-2.0.2" # help message @@ -154,7 +154,7 @@ if buildflag: # add all OpenKIM models, if desired if everythingflag: print("Adding all OpenKIM models, this will take a while ...") - cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir) + cmd = '%s/bin/kim-api-collections-management install system OpenKIM' % (kimdir) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -171,7 +171,7 @@ if addflag: sys.exit("\nkim-api is not installed") # download single model - cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) + cmd = '%s/bin/kim-api-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps index 492b9ddfc6..d4e10b0fb4 100644 --- a/lib/kim/Makefile.lammps +++ b/lib/kim/Makefile.lammps @@ -23,11 +23,11 @@ kim_PREFIX := $(if $(shell printf -- "$${PKG_CONFIG_PATH}"),$(kim_PREFIX):$(she # there is no usable libcurl installation ifeq ($(shell curl-config --version 2> /dev/null),) -kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) -kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) +kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api 2> /dev/null) +kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api 2> /dev/null) else -kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api-v2 2> /dev/null) $(shell curl-config --cflags) -DLMP_KIM_CURL -kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api-v2 2> /dev/null) $(shell curl-config --libs) +kim_SYSINC := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --cflags libkim-api 2> /dev/null) $(shell curl-config --cflags) -DLMP_KIM_CURL +kim_SYSLIB := $(shell export PKG_CONFIG_PATH="$(kim_PREFIX)"; pkg-config --libs libkim-api 2> /dev/null) $(shell curl-config --libs) endif ifeq ($(strip $(kim_SYSINC)),) diff --git a/lib/kim/README b/lib/kim/README index 493758561d..d3327537b6 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -17,7 +17,7 @@ As of KIM API version 2, the KIM package also provides a LAMMPS command to perform queries through the OpenKIM web API. This feature requires that the CURL library (libcurl) development package and its configuration query tool, curl-config, are installed. The provided Makefile.lammps -is set up to automatically detect this. +is set up to automatically detect this. ----------------- @@ -26,17 +26,17 @@ Instructions: 1. Configure lammps for use with the kim-api library installed in this directory # replace X.Y.Z as appropriate here and below -$ printf "${PWD}/installed-kim-api-vX-X.Y.Z" > ./kim-prefix.txt +$ printf "${PWD}/installed-kim-api-X-X.Y.Z" > ./kim-prefix.txt 2. Download and unpack the kim-api -$ wget http://s3.openkim.org/kim-api/kim-api-vX-X.Y.Z.txz -$ tar zxvf kim-api-vX-X.Y.Z.txz +$ wget http://s3.openkim.org/kim-api/kim-api-X.Y.Z.txz +$ tar zxvf kim-api-X.Y.Z.txz # configure the kim-api -$ cd kim-api-vX-X.Y.Z +$ cd kim-api-X.Y.Z $ mkdir build && cd build -$ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-vX-X.Y.Z +$ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z 3. Build and install the kim-api and model @@ -46,14 +46,14 @@ $ make install 4. Remove source and build files $ cd ../../ -$ rm -rf kim-api-vX-X.Y.Z -$ rm -rf kim-api-vX-X.Y.Z.txz +$ rm -rf kim-api-X.Y.Z +$ rm -rf kim-api-X.Y.Z.txz 5. To add items do the following (replace the kim item name with your desired value) -$ source ${PWD}/kim-api-vX-X.Y.Z/bin/kim-api-vX-activate -$ kim-api-vX-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 +$ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate +$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 -----------------