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First working version of pair_kim with kim-api-v2

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This commit is contained in:
Ryan S. Elliott
2018-06-22 13:33:15 -05:00
parent 2fa9a986de
commit 8bbba22867
4 changed files with 289 additions and 442 deletions
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8
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
-v = version of KIM API library to use
default = kim-api-v1.9.5 (current as of May 2018)
default = kim-api-v2.0.0-beta.0 (current as of June 2018)
-b = download and build base KIM API library with example Models
this will delete any previous installation in the current folder
-n = do NOT download and build base KIM API library.
@ -109,7 +109,7 @@ nargs = len(args)
if nargs == 0: error()
thisdir = os.environ['PWD']
version = "kim-api-v1.9.5"
version = "kim-api-v2.0.0-beta.0"
buildflag = False
everythingflag = False
@ -234,7 +234,7 @@ if buildflag:
# 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)
cmd = '%s/bin/kim-api-v2-collections-management install system OpenKIM' % (kimdir)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print(txt.decode("UTF-8"))
@ -251,6 +251,6 @@ if addflag:
error()
# download single model
cmd = '%s/bin/kim-api-v1-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
cmd = '%s/bin/kim-api-v2-collections-management install system %s' % (kimdir.decode("UTF-8"), addmodelname)
txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)
if verboseflag: print (txt.decode("UTF-8"))

6
lib/kim/Makefile.lammps
View File

@ -18,10 +18,10 @@
include ../../lib/kim/Makefile.KIM_DIR
ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config),)
KIM_CONFIG_HELPER = kim-api-v1-build-config
ifeq ($(wildcard $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config),)
KIM_CONFIG_HELPER = kim-api-v2-build-config
else
KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v1-build-config
KIM_CONFIG_HELPER = $(KIM_INSTALL_DIR)/bin/kim-api-v2-build-config
endif
ifeq ($(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)