diff --git a/lib/kim/README b/lib/kim/README index 086bbce90c..00d6ea8fad 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -11,66 +11,64 @@ kim command. To download, build, and install the KIM API on your system, follow these steps. You can use the install.py script to automate these steps. -**Note** The process described below will compile the kim-api using absolute -paths names. This means that if you move your lammps directory to a new -location after compilation the kim-api library will not be able to find some of -its components. It is best to recompile after moving the lammps directory. +----------------- -The KIM API is available for download from "this site"_https://openkim.org, -namely https://openkim.org. The tarball you download is "kim-api-vX.Y.Z.tgz", -which can be unpacked in this directory or whereever you wish: +Instructions: -tar xvfz kim*tgz -Note that if you unpack and build KIM in this directory, when you -download a new LAMMPS tarball, the files you have added here will be -lost. So you likely want to build it somewhere else. +1. Configure lammps for use with the kim-api library installed in this directory -The kim-api-vX.Y.Z/docs/ directory has further documentation for the -KIM API. In order to compile and install the KIM API follow the -instructions found in the file kim-api-vX.Y.Z/INSTALL. (Don't forget -to download and compile any Model Drivers and Models that you want to -use.) +$ printf "KIM_INSTALL_DIR=${PWD}\n" > ./Makefile.KIM_DIR +$ printf "include ${PWD}/lib/kim-api/Makefile.KIM_Config\n" > ./Makefile.KIM_Config -Once you have successfully compiled and installed the KIM API, you -need to make sure the utility kim-api-build-config is in your PATH so -that the LAMMPS build system can properly work with the KIM API. - -The following are example commands that perform these steps: +2. Download and unpack the kim-api # replace X.Y.Z as appropriate here and below $ wget http://s3.openkim.org/kim-api/kim-api-vX.Y.Z.tgz $ tar zxvf kim-api-vX.Y.Z.tgz -# get OpenKIM models, setup and compile +# configure the kim-api $ cd kim-api-vX.Y.Z -$ ./configure --prefix=?????? +$ ./configure --prefix=${PWD}/../ + +# setup the desired kim item +$ make add-Pair_Johnson_Fe__MO_857282754307_002 + +3. Build and install the kim-api and model -$ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001 $ make $ make install # replace X with the KIM API major version number $ make install-set-default-to-vX +$ cd ../ -# In order to permanently add the kim-api-build-config utility to your -# PATH variable, perform the following: -# -# For the bash shell: -$ printf "export PATH=${PATH}:${HOME}/local/bin\n" >> ${HOME}/.bashrc -$ source ${HOME}/.bashrc -# -# For the csh shell: -% printf "setenv PATH ${PATH}:${HOME}/local/bin\b" >> ${HOME}/.cshrc -% source ${HOME}/.cshrc +4. Remove source and build files + +$ rm -rf kim-api-vX.Y.Z +$ rm -rf kim-api-vX.Y.Z.tgz + +5. To add additional items do the following (replace the kim item name with your + desired value) + +$ wget https://openkim.org/download/EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz +$ tar zxvf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz +$ cd EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001 +$ make +$ make install +$ cd .. +$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001 +$ rm -rf EAM_Johnson_NearestNeighbor_Cu__MO_887933271505_001.tgz + +----------------- When these steps are complete you can build LAMMPS with the KIM package installed: -$ cd lammps/src +$ cd ../../src $ make yes-kim $ make g++ (or whatever target you wish) -Note that the Makefile.lammps file in this directory is required -to allow the LAMMPS build to find the necessary KIM files. You -should not normally need to edit this file. +Note that the Makefile.lammps and Makefile.KIM_DIR files in this directory +are required to allow the LAMMPS build to find the necessary KIM files. +You should not normally need to edit this file.