# kim query example
#
# Requirement:
#
# This example requires LAMMPS is built with KIM package. A requirement for
# the KIM package, is the KIM API library that must be downloaded from the
# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
# command requires the libcurl library to be installed. See the
# `https://docs.lammps.org/Build_extras.html#kim` doc page for further
# details
#
# This example requires that the KIM Models
# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
# and
# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
# are installed.
#
# This can be done with the commands
# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
#
# If these commands do not work, you may need to setup your PATH to find the utility.
# If you installed the kim-api using the LAMMPS CMake build, you can do the following
# (where the current working directory is assumed to be the LAMMPS build directory)
#   source ./kim_build-prefix/bin/kim-api-activate
# If you installed the kim-api using the LAMMPS Make build, you can do the following
# (where the current working directory is assumed to be the LAMMPS src directory)
#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
# (where you should relplace X.Y.Z with the appropriate kim-api version number).
#
# Or, see https://openkim.org/doc/obtaining-models for alternative options.
#

# -----------------------------------------------
# Get an equilibrium fcc crystal lattice constant
# -----------------------------------------------
kim   init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
# Get the lattice contant from a different model
kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
clear


# -----------------------------------------------
# Get an equilibrium fcc crystal lattice constant
# -----------------------------------------------
kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = ${latconst_1}"
print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
clear


# -----------------------------------------------
# Get an equilibrium hcp crystal lattice constant
# -----------------------------------------------
kim   init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
kim   query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
clear


# -----------------------------------------------
# Query for KIM models from openkim.org
# Get all the EAM models that support Al
# -----------------------------------------------
kim   query model index get_available_models species=[Al] potential_type=[eam]
label model_loop
kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
print "FCC lattice constant (${model}) = ${latconst}"
next  model
jump  SELF model_loop
clear