Metadata-Version: 2.1
Name: kim-query
Version: 3.0.0
Summary: Helper routines for querying the OpenKIM Repository
Home-page: https://github.com/openkim/kim-query
Author: Daniel S. Karls
Author-email: karl0100@umn.edu
License: CDDL
Description: # kim-query
        ![Python package](https://github.com/openkim/kim-query/workflows/Python%20package/badge.svg?branch=master)
        [![PyPI](https://img.shields.io/pypi/v/kim-query.svg)](https://pypi.python.org/pypi/kim-query)
        [![Anaconda-Server Badge](https://img.shields.io/conda/vn/conda-forge/kim-query.svg)](https://anaconda.org/conda-forge/kim-query)
        [![License](https://img.shields.io/badge/license-CDDL--1.0-blue)](LICENSE.CDDL)
        
        Helper routines for querying the OpenKIM database hosted at https://query.openkim.org
        
        
        ## Usage examples
        
        **LAMMPS**
        
          ```bash
          kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
          kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
          ```
        
        **python**
        
          ```python
          from kim_query import get_lattice_constant_cubic
          get_lattice_constant_cubic(["MO_123629422045_005"], ["fcc"], ["Al"], ["angstrom"])
          ```
        
        **curl**
        
          ```bash
          curl --data-urlencode 'model=["MO_123629422045_005"]' \
               --data-urlencode 'crystal=["fcc"]'               \
               --data-urlencode 'species=["Al"]'                \
               --data-urlencode 'units=["angstrom"]'            \
               https://query.openkim.org/api/get_lattice_constant_cubic
          ```
        
        ## Functions
        
        *Note: For a listing that includes a full parameter list and example usage of
         each function, see
         https://openkim.org/doc/usage/kim-query/*
        
        - **raw\_query** Perform a raw mongo query of the OpenKIM Repository
        - **get\_available\_models** Retrieve the latest versions of all models that
          support a given set of atomic species
        
        - **get\_test\_result** Retrieve specific keys from a property instance within
          a result generated by a Test-Model pair
        
        - **get\_lattice\_constant\_cubic** Retrieve the equilibrium lattice constant of
          the conventional unit cell of a cubic crystal comprised of one or more
          species at a given temperature and hydrostatic pressure
        
        - **get\_lattice\_constant\_hexagonal** Retrieve equilibrium lattice constants of
          the conventional unit cell of a hexagonal crystal comprised of one or more
          species at a given temperature and hydrostatic pressure
        
        - **get\_lattice\_constant\_2Dhexagonal** Retrieve equilibrium lattice constant of
          the conventional unit cell of a 2D hexagonal crystal comprised of one or more
          species at a given temperature and hydrostatic pressure
        
        - **get\_cohesive\_energy\_cubic** Retrieve cohesive energy of a cubic crystal
          comprised of one or more species at zero temperature and pressure
        
        - **get\_cohesive\_energy\_hexagonal** Retrieve cohesive energy of a hexagonal
          crystal comprised of one or more species at zero temperature and pressure
        
        - **get\_cohesive\_energy\_2Dhexagonal** Retrieve cohesive energy of a 2D
          hexagonal crystal comprised of one or more species at zero temperature and
          pressure
        
        - **get\_elastic\_constants\_isothermal\_cubic** Retrieve isothermal elastic
          constants of a cubic crystal comprised of one or more species at a given
          temperature and hydrostatic pressure
        
        - **get\_bulk\_modulus\_isothermal\_cubic** Retrieve isothermal bulk modulus of a
          cubic crystal comprised of one or more species at a given temperature and
          hydrostatic pressure
        
        - **get\_bulk\_modulus\_isothermal\_hexagonal** Retrieve isothermal bulk modulus of
          a hexagonal crystal comprised of one or more species at zero temperature and
          pressure
        
        - **get\_linear\_thermal\_expansion\_coefficient\_cubic** Retrieve linear
          coefficient of thermal expansion of a cubic crystal comprised of one or more
          species at a given temperature and hydrostatic pressure, calculated according
          to (change-in-length)/(original-length)/(change-in-temperature)
        
        - **get\_intrinsic\_stacking\_fault\_relaxed\_energy\_fcc** Retrieve relaxed
          intrinsic stacking fault (ISF) energy for a face-centered monoatomic cubic
          crystal at zero temperature and a specified pressure.  The ISF corresponds to
          a fault of the form ABC|BCA.  Relaxation of the atomic coordinates is
          performed in the direction perpendicular to the fault plane
        
        - **get\_extrinsic\_stacking\_fault\_relaxed\_energy\_fcc** Retrieve relaxed
          extrinsic stacking fault (ESF) energy for a face-centered monoatomic cubic
          crystal at zero temperature and a specified pressure.  The ESF corresponds to
          an ABC|BA|BC stacking, which can also be understood as a two-layer twin
          nucleus.  Relaxation of the atomic coordinates is performed in the direction
          perpendicular to the fault plane
        
        - **get\_unstable\_stacking\_fault\_relaxed\_energy\_fcc** Retrieve the relaxed
          unstable stacking fault energy (USFE) of a face-centered monoatomic cubic
          crystal at zero temperature and a specified pressure.  The USFE corresponds to
          the energy barrier for rigidly slipping one-half of an infinite crystal
          relative to the other along a <112> direction (fcc partial dislocation
          direction).  Relaxation of the atomic positions is performed perpendicular to
          the fault plane.
        
        - **get\_unstable\_twinning\_fault\_relaxed\_energy\_fcc** Retrieve the relaxed
          unstable twinning fault energy (UTFE) of a face-centered monoatomic cubic
          crystal at zero temperature and a specified pressure.  The UTFE corresponds
          to the energy barrier for rigidly slipping one part of an infinite crystal on
          a {111} plane adjacent to a preexisting intrinsic stacking fault relative to
          the other part along a <112> direction (fcc partial dislocation direction).
          Relaxation of the atomic coordinates is performed perpendicular to the fault
          plane.
        
        - **get\_surface\_energy\_ideal\_cubic** Retrieve ideal surface energy of a
          high-symmetry surface in a cubic crystal comprised of one or more species at
          zero temperature and pressure, as computed by the latest current version of
          the SurfaceEnergyCubicCrystalBrokenBondFit Test Driver (TD\_955413365818).
        
        - **get\_surface\_energy\_relaxed\_cubic** Retrieve free energy of a cubic relaxed
          surface energy of a high-symmetry surface in a cubic crystal comprised of one
          or more species at a given temperature and hydrostatic pressure.  This
          corresponds to the 'relaxed' surface energy found by performing an energy
          minimization.  At zero temperature, this corresponds to the potential energy
          rather than the free energy.
        
Keywords: kim-query,kim_query,openkim
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: Common Development and Distribution License 1.0 (CDDL-1.0)
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering
Classifier: Intended Audience :: Science/Research
Requires-Python: >=3.6
Description-Content-Type: text/markdown
