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Update /lib/kim stuff

This commit is contained in:
Ryan S. Elliott 2019-07-23 21:06:02 -05:00
parent dd4368dd1b
commit be86db9dd9
2 changed files with 14 additions and 19 deletions
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11
lib/kim/Install.py
View File

@ -18,7 +18,7 @@ parser = ArgumentParser(prog='Install.py',
# settings
thisdir = fullpath('.')
version = "kim-api-2.0.2"
version = "kim-api-2.1.1"
# help message
@ -39,11 +39,8 @@ make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditt
make lib-kim args="-b -a everything" # install KIM API lib with all models
make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver
See the list of KIM model drivers here:
https://openkim.org/browse/model-drivers/alphabetical
See the list of all KIM models here:
https://openkim.org/browse/models/by-model-drivers
https://openkim.org/browse/models
"""
pgroup = parser.add_mutually_exclusive_group()
@ -132,7 +129,7 @@ if buildflag:
# build kim-api
print("Building kim-api ...")
cmd = 'cd "%s/%s/build" && make' % (thisdir, version)
cmd = 'cd "%s/%s/build" && make -j2' % (thisdir, version)
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag:
print(txt.decode("UTF-8"))
@ -140,7 +137,7 @@ if buildflag:
# install kim-api
print("Installing kim-api ...")
cmd = 'cd "%s/%s/build" && make install' % (thisdir, version)
cmd = 'cd "%s/%s/build" && make -j2 install' % (thisdir, version)
txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True)
if verboseflag:
print(txt.decode("UTF-8"))

22
lib/kim/README
View File

@ -1,11 +1,11 @@
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.
This directory contains build settings for the KIM API library which is
required to use the KIM package and its kim_init, kim_interactions, kim_query,
and pair_kim commands in a LAMMPS input script.
Information about the KIM project can be found at https://openkim.org.
The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn).
Ryan Elliott is the main developer for the KIM API and he also
maintains the code that implements the pair_style kim command.
maintains the code that implements the KIM commands.
You can type "make lib-kim" from the src directory to see help on
how to download and build this library via make commands, or you can
@ -13,11 +13,9 @@ do the same thing by typing "python Install.py" from within this
directory, or you can do it manually by following the instructions
below.
As of KIM API version 2, the KIM package also provides a LAMMPS command
to perform queries through the OpenKIM web API. This feature requires
that the CURL library (libcurl) development package and its configuration
query tool, curl-config, are installed. The provided Makefile.lammps
is set up to automatically detect this.
Use of the kim_query command requires that the CURL library (libcurl)
development package and its configuration query tool, curl-config, are
installed. The provided Makefile.lammps is set up to automatically detect this.
-----------------
@ -40,8 +38,8 @@ $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z
3. Build and install the kim-api and model
$ make
$ make install
$ make -j2
$ make -j2 install
4. Remove source and build files
@ -53,7 +51,7 @@ $ rm -rf kim-api-X.Y.Z.txz
desired value)
$ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate
$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002
$ kim-api-collections-management install system EAM_ErcolessiAdams_1994_Al__MO_324507536345_002
-----------------