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Update lib/kim for kim-api-v1.9.2

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This commit is contained in:
Ryan S. Elliott
2017-10-09 13:11:16 -05:00
parent 93c9a92743
commit 775a15b9da
2 changed files with 27 additions and 87 deletions
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108
lib/kim/Install.py
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@ -21,7 +21,7 @@ Syntax from lib dir: python Install.py -b -v version -a kim-name
specify one or more options, order does not matter specify one or more options, order does not matter
-v = version of KIM API library to use -v = version of KIM API library to use
default = kim-api-v1.8.2 (current as of June 2017) default = kim-api-v1.9.2 (current as of Oct 2017)
-b = download and build base KIM API library with example Models -b = download and build base KIM API library with example Models
this will delete any previous installation in the current folder this will delete any previous installation in the current folder
-n = do NOT download and build base KIM API library. -n = do NOT download and build base KIM API library.
@ -109,7 +109,7 @@ nargs = len(args)
if nargs == 0: error() if nargs == 0: error()
thisdir = os.environ['PWD'] thisdir = os.environ['PWD']
version = "kim-api-v1.8.2" version = "kim-api-v1.9.2"
buildflag = False buildflag = False
everythingflag = False everythingflag = False
@ -150,7 +150,7 @@ while iarg < len(args):
else: error() else: error()
thisdir = os.path.abspath(thisdir) thisdir = os.path.abspath(thisdir)
url = "https://s3.openkim.org/kim-api/%s.tgz" % version url = "https://s3.openkim.org/kim-api/%s.txz" % version
# set KIM API directory # set KIM API directory
@ -199,9 +199,9 @@ if buildflag:
# download entire kim-api tarball # download entire kim-api tarball
print("Downloading kim-api tarball ...") print("Downloading kim-api tarball ...")
geturl(url,"%s/%s.tgz" % (thisdir,version)) geturl(url,"%s/%s.txz" % (thisdir,version))
print("Unpacking kim-api tarball ...") print("Unpacking kim-api tarball ...")
cmd = 'cd "%s"; rm -rf "%s"; tar -xzvf %s.tgz' % (thisdir,version,version) cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir,version,version)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
# configure kim-api # configure kim-api
@ -211,18 +211,6 @@ if buildflag:
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
# build kim-api # build kim-api
print("Configuring example Models")
cmd = 'cd "%s/%s"; make add-examples' % (thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print (txt.decode("UTF-8"))
if everythingflag:
print("Configuring all OpenKIM models, this will take a while ...")
cmd = 'cd "%s/%s"; make add-OpenKIM' % (thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8"))
print("Building kim-api ...") print("Building kim-api ...")
cmd = 'cd "%s/%s"; make' % (thisdir,version) cmd = 'cd "%s/%s"; make' % (thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
@ -235,18 +223,28 @@ if buildflag:
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8")) if verboseflag: print(txt.decode("UTF-8"))
cmd = 'cd "%s/%s"; make install-set-default-to-v1' %(thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8"))
# remove source files # remove source files
print("Building and installing example Models")
cmd = 'cd "%s/%s/examples"; make model-drivers-all-system' % (thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print (txt.decode("UTF-8"))
cmd = 'cd "%s/%s/examples"; make models-all-system' % (thisdir,version)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print (txt.decode("UTF-8"))
print("Removing kim-api source and build files ...") print("Removing kim-api source and build files ...")
cmd = 'cd "%s"; rm -rf %s; rm -rf %s.tgz' % (thisdir,version,version) cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir,version,version)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
# add a single model (and possibly its driver) to existing KIM installation # add all OpenKIM models, if desired
if everythingflag:
print("Adding all OpenKIM models, this will take a while ...")
cmd = '%s/bin/kim-api-v1-collections-management install system OpenKIM' % (kimdir)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8"))
# add single OpenKIM model
if addflag: if addflag:
if not os.path.isdir(kimdir): if not os.path.isdir(kimdir):
@ -254,64 +252,6 @@ if addflag:
error() error()
# download single model # download single model
cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir, addmodelname)
print("Downloading tarball for %s..." % addmodelname) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
url = "https://openkim.org/download/%s.tgz" % addmodelname if verboseflag: print (txt.decode("UTF-8"))
geturl(url,"%s/%s.tgz" % (thisdir,addmodelname))
print("Unpacking item tarball ...")
cmd = 'cd "%s"; tar -xzvf %s.tgz' % (thisdir,addmodelname)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
print("Building item ...")
cmd = 'cd "%s/%s"; make; make install' %(thisdir,addmodelname)
try:
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
except subprocess.CalledProcessError as e:
# Error: but first, check to see if it needs a driver
firstRunOutput = e.output.decode("UTF-8")
cmd = 'cd "%s/%s"; make kim-item-type' % (thisdir,addmodelname)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
txt = txt.decode("UTF-8")
if txt == "ParameterizedModel":
# Get and install driver
cmd = 'cd "%s/%s"; make model-driver-name' % (thisdir,addmodelname)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
adddrivername = txt.decode("UTF-8").strip()
print("First installing model driver: %s..." % adddrivername)
cmd = 'cd "%s"; python Install.py -n -a %s' % (thisdir,adddrivername)
try:
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
except subprocess.CalledProcessError as e:
print(e.output)
sys.exit()
if verboseflag: print(txt.decode("UTF-8"))
# now install the model that needed the driver
print("Now installing model : %s" % addmodelname)
cmd = 'cd "%s"; python Install.py -n -a %s' % (thisdir,addmodelname)
try:
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
except subprocess.CalledProcessError as e:
print(e.output)
sys.exit()
print(txt.decode("UTF-8"))
sys.exit()
else:
print(firstRunOutput)
print("Error, unable to build and install OpenKIM item: %s" \
% addmodelname)
sys.exit()
# success the first time
if verboseflag: print(txt.decode("UTF-8"))
print("Removing kim item source and build files ...")
cmd = 'cd "%s"; rm -rf %s; rm -rf %s.tgz' %(thisdir,addmodelname,addmodelname)
subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)

6
lib/kim/Makefile.lammps
View File

@ -18,10 +18,10 @@
include ../../lib/kim/Makefile.KIM_DIR include ../../lib/kim/Makefile.KIM_DIR
ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-build-config),) ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),)
KIM_CONFIG_HELPER = kim-api-build-config KIM_CONFIG_HELPER = kim-api-v1-build-config
else else
KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-build-config KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config
endif endif
ifeq ($(shell $(KIM_CONFIG_HELPER) --version 2> /dev/null),) ifeq ($(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) $(error $(KIM_CONFIG_HELPER) utility is not available. Something is wrong with your KIM API package setup)