From ade2dca6af71c78f9bedf8cceb4239dee54d4246 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 2 Jul 2015 00:45:28 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13506
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
lib/kim/Makefile.lammps | 23 +++++-------
lib/kim/README | 71 +++++++++++++++++++++--------------
lib/kim/pair-kim.release.info | 6 +++
3 files changed, 58 insertions(+), 42 deletions(-)
create mode 100644 lib/kim/pair-kim.release.info
diff --git a/lib/kim/Makefile.lammps b/lib/kim/Makefile.lammps
index b9bfac4064..21a7b291c8 100644
--- a/lib/kim/Makefile.lammps
+++ b/lib/kim/Makefile.lammps
@@ -1,20 +1,15 @@
# This file contains the hooks to build and link LAMMPS with the OpenKIM
# library so that a LAMMPS input script can use a KIM potential, via the
# pair_style kim command.
-#
-# You should first download KIM from www.openkim.org. Then build its
-# library API in KIM_API, with the models (potentials) you want to use.
-# You should then have the files:
-#
-# openkim-api-vX.X.X/KIM_API/libkim.a
-# openkim-api-vX.X.X/KIM_API/libkim.so
-#
-# When you build LAMMPS with the KIM package installed, it will use the
-# 3 settings in this file. They should be set as follows.
-#
-# kim_SYSINC = a path to the KIM_API directory that contains *.h files
-# kim_SYSLIB = compiler flag to use the KIM library
-# kim_SYSPATH = a path to the KIM library
+#
+# The KIM API package can be downloaded from https://openkim.org/kim-api
+# Follow the instructions in the INSTALL file to build and install the
+# KIM API. Add the openkim.org Models you are interested in using.
+# Make sure the directory where the "kim-api-build-conifg" utility is
+# located is on the PATH.
+#
+# As long as you have followed the KIM API build and install instructions,
+# there should not be any reason to change this file.
# -----------------------------------------------------------
diff --git a/lib/kim/README b/lib/kim/README
index d3fff6e9ca..fcaf09bd17 100644
--- a/lib/kim/README
+++ b/lib/kim/README
@@ -1,9 +1,12 @@
-This directory contains links to the KIM library which is required to
-use the KIM package and its pair_style kim command in a LAMMPS input
-script.
+This directory contains build settings for the KIM API library which
+is required to use the KIM package and its pair_style kim command in a
+LAMMPS input script.
Information about the KIM project can be found at https://openkim.org.
-It's PIs are Ellad Tadmor and Ryan Elliott (U Minn).
+The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn) and
+James Sethna (Cornell U). Ryan Elliott is the main developer for the
+KIM API and he also maintains the code that implements the pair_style
+kim command.
To download, build, and install the KIM API on your system, follow
these steps. We are working on scripts that will automate this
@@ -11,53 +14,65 @@ process.
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.X.X.tgz", which can be unpacked in
-this directory or whereever you wish:
+you download is "kim-api-vX.Y.Z.tgz", which can be unpacked in this
+directory or whereever you wish:
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.
+download a new LAMMPS tarball, the files you have added here will be
+lost. So you likely want to build it somewhere else.
-The kim-api-vX.X.X/docs/ directory has further documentation for the
+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.X.X/INSTALL. (Don't forget
+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.)
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.
+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:
-# replace X.X.X as appropriate here and below
-wget http://s3.openkim.org/kim-api/kim-api-vX.X.X.tgz
-tar zxvf kim-api-vX.X.X.tgz
+# 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
-cd kim-api-vX.X.X
-cp Makefile.KIM_Config.example Makefile.KIM_Config
+$ cd kim-api-vX.Y.Z
+$ cp Makefile.KIM_Config.example Makefile.KIM_Config
-# edit this file as appropriate following the instructions given in INSTALL
-vi Makefile.KIM_Config
+# edit this file as appropriate following the instructions given in
+# INSTALL. Here, we'll assume you set the 'prefix' variable as
+# follows in order to install the KIM API to your home directory:
+# prefix = $(HOME)/local
+$ vi Makefile.KIM_Config
-make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001
-make
-make install
+$ 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
-
-# add example for setting the PATH to include kim-api-build-config ??
+$ make install-set-default-to-vX
+
+# 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 ${HOME}/.cshrc
When these steps are complete you can build LAMMPS with the KIM
package installed:
-% cd lammps/src
-% make yes-kim
-% make g++ (or whatever target you wish)
+$ cd lammps/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
diff --git a/lib/kim/pair-kim.release.info b/lib/kim/pair-kim.release.info
new file mode 100644
index 0000000000..60d381b4b4
--- /dev/null
+++ b/lib/kim/pair-kim.release.info
@@ -0,0 +1,6 @@
+This package (pair-kim-v1.7.2) created from commit
+
+ff907f94d1ae99114c12155f7f175ab63aa32b39
+
+of the pair-kim git repository
+By Ryan S. Elliott (relliott@umn.edu) on Sun Jun 28 20:16:30 EDT 2015.
--
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