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Updates for kim-api-2.0.2 release

This commit is contained in:
Ryan S. Elliott 2019-03-28 15:35:22 -05:00
parent 93f531441a
commit 9d0e518cc5
6 changed files with 42 additions and 42 deletions
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26
cmake/CMakeLists.txt
View File

@ -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)

22
cmake/Modules/FindKIM-API-V2.cmake → cmake/Modules/FindKIM-API.cmake.in
View File

@ -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)

2
doc/src/Build_extras.txt
View File

@ -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]:

6
lib/kim/Install.py
View File

@ -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"))

8
lib/kim/Makefile.lammps
View File

@ -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)),)

20
lib/kim/README
View File

@ -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
-----------------