Loading lib/kim/Makefile.lammps +6 −1 Original line number Diff line number Diff line Loading @@ -16,7 +16,12 @@ # Settings that the LAMMPS build will import when this package is installed ifeq ($(wildcard ../../lib/kim/bin/kim-api-build-config),) KIM_CONFIG_HELPER = kim-api-build-config else KIM_CONFIG_HELPER = ../../lib/kim/bin/kim-api-build-config endif ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup) endif Loading lib/kim/README +10 −13 Original line number Diff line number Diff line Loading @@ -9,13 +9,16 @@ 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 process. these steps. You can use the install.py script to automate these steps. 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: **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: tar xvfz kim*tgz Loading @@ -41,13 +44,7 @@ $ tar zxvf kim-api-vX.Y.Z.tgz # get OpenKIM models, setup and compile $ 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. 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 $ ./configure --prefix=?????? $ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001 $ make Loading lib/kim/install.py 0 → 100644 +72 −0 Original line number Diff line number Diff line #!usr/local/python # install.py tool to setup the kim-api library # used to automate the steps described in the README file in this dir import sys,os,re,urllib,commands help = """ Syntax: install.py -v version specify one or more options, order does not matter -v = version of kim-api to download and work with default = kim-api-v1.8.2 (current as of June 2017) """ def error(): print help sys.exit() # parse args args = sys.argv dir = "." version = "kim-api-v1.8.2" iarg = 1 while iarg < len(args): if args[iarg] == "-v": if iarg+2 > len(args): error() version = args[iarg+1] iarg += 2 else: error() dir = os.path.abspath(dir) url = "https://s3.openkim.org/kim-api/%s.tgz" % version # download and unpack tarball print "Downloading kim-api tarball ..." urllib.urlretrieve(url,"%s/%s.tgz" % (dir,version)) print "Unpacking kim-api tarball ..." cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (dir,version,version) txt = commands.getstatusoutput(cmd) if txt[0] != 0: error() # configure kim-api print "Configuring kim-api ..." cmd = "cd %s/%s; ./configure --prefix='%s'" % (dir,version,dir) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() # build kim-api print "Building kim-api ..." cmd = "cd %s/%s; make" % (dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() # install kim-api print "Installing kim-api ..." cmd = "cd %s/%s; make install" % (dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() cmd = "cd %s/%s; make install-set-default-to-v1" %(dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() Loading
lib/kim/Makefile.lammps +6 −1 Original line number Diff line number Diff line Loading @@ -16,7 +16,12 @@ # Settings that the LAMMPS build will import when this package is installed ifeq ($(wildcard ../../lib/kim/bin/kim-api-build-config),) KIM_CONFIG_HELPER = kim-api-build-config else KIM_CONFIG_HELPER = ../../lib/kim/bin/kim-api-build-config endif ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup) endif Loading
lib/kim/README +10 −13 Original line number Diff line number Diff line Loading @@ -9,13 +9,16 @@ 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 process. these steps. You can use the install.py script to automate these steps. 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: **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: tar xvfz kim*tgz Loading @@ -41,13 +44,7 @@ $ tar zxvf kim-api-vX.Y.Z.tgz # get OpenKIM models, setup and compile $ 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. 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 $ ./configure --prefix=?????? $ make add-EAM_Dynamo_Angelo_Moody_NiAlH__MO_418978237058_001 $ make Loading
lib/kim/install.py 0 → 100644 +72 −0 Original line number Diff line number Diff line #!usr/local/python # install.py tool to setup the kim-api library # used to automate the steps described in the README file in this dir import sys,os,re,urllib,commands help = """ Syntax: install.py -v version specify one or more options, order does not matter -v = version of kim-api to download and work with default = kim-api-v1.8.2 (current as of June 2017) """ def error(): print help sys.exit() # parse args args = sys.argv dir = "." version = "kim-api-v1.8.2" iarg = 1 while iarg < len(args): if args[iarg] == "-v": if iarg+2 > len(args): error() version = args[iarg+1] iarg += 2 else: error() dir = os.path.abspath(dir) url = "https://s3.openkim.org/kim-api/%s.tgz" % version # download and unpack tarball print "Downloading kim-api tarball ..." urllib.urlretrieve(url,"%s/%s.tgz" % (dir,version)) print "Unpacking kim-api tarball ..." cmd = "cd %s; rm -rf %s; tar zxvf %s.tgz" % (dir,version,version) txt = commands.getstatusoutput(cmd) if txt[0] != 0: error() # configure kim-api print "Configuring kim-api ..." cmd = "cd %s/%s; ./configure --prefix='%s'" % (dir,version,dir) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() # build kim-api print "Building kim-api ..." cmd = "cd %s/%s; make" % (dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() # install kim-api print "Installing kim-api ..." cmd = "cd %s/%s; make install" % (dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error() cmd = "cd %s/%s; make install-set-default-to-v1" %(dir,version) txt = commands.getstatusoutput(cmd) print txt[1] if txt[0] != 0: error()
