Updated lib/kim/README file to go along with new install.py

This commit is contained in:
Ryan S. Elliott
2017-07-10 17:00:30 -05:00
parent 8d592f4b9e
commit c29e8fba9b

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@ -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.