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kUPS Docs

cusp-ai-oss/kUPS

Home
Simulations
Handbook
Handbook
Units
Troubleshooting
API Reference
API Reference
- kups
  kups
  - application
    
    application
    
    mcmc
    
    mcmc
    
    analysis
    
    data
    
    logging
    
    rigid_body_composition
    
    simulation
    
    md
    
    md
    
    analysis
    
    data
    
    integrators
    
    logging
    
    simulation
    
    observables
    
    observables
    
    stress
    
    potential
    
    potential
    
    classical
    
    classical
    
    blocking
    
    cosine_angle
    
    coulomb
    
    dihedral
    
    ewald
    
    harmonic
    
    inversion
    
    lennard_jones
    
    morse
    
    filter
    
    mliap
    
    mliap
    
    local
    
    tojax
    
    torch
    
    relaxation
    
    relaxation
    
    analysis
    
    data
    
    logging
    
    simulation
    
    simulations
    
    simulations
    
    mcmc_rigid
    
    mcmc_widom
    
    md
    
    potentials
    
    relax
    
    utils
    
    utils
    
    data
    
    particles
    
    path
    
    propagate
  - core
    
    core
    
    assertion
    
    assertion
    
    primitives
    
    runtime_assertion
    
    tracing
    
    capacity
    
    cell
    
    constants
    
    data
    
    data
    
    batched
    
    buffered
    
    index
    
    table
    
    wrappers
    
    effects
    
    effects
    
    environment
    
    handlers
    
    interpreter
    
    lens
    
    logging
    
    neighborlist
    
    neighborlist
    
    adaptive
    
    all_connected
    
    all_dense
    
    cell_list
    
    cell_list_cache
    
    changes
    
    common
    
    compact
    
    dense
    
    edges
    
    fixed
    
    masks
    
    parameters
    
    pipeline
    
    postprocess
    
    refine
    
    types
    
    verlet
    
    parameter_scheduler
    
    patch
    
    potential
    
    propagator
    
    result
    
    schedule
    
    storage
    
    typing
    
    utils
    
    utils
    
    block_average
    
    ema
    
    field_handler
    
    functools
    
    jax
    
    kahan
    
    math
    
    msgpack
    
    ops
    
    position
    
    quaternion
    
    random
    
    segment
    
    subselect
    
    torch
  - mcmc
    
    mcmc
    
    fugacity
    
    moves
    
    probability
    
    widom
  - md
    
    md
    
    integrators
    
    observables
  - observables
    
    observables
    
    pressure
    
    radial_distribution_function
    
    stress
  - potential
    
    potential
    
    classical
    
    classical
    
    blocking
    
    cosine_angle
    
    coulomb
    
    dihedral
    
    ewald
    
    ewald
    
    parameters
    
    potential
    
    reciprocal
    
    harmonic
    
    internal
    
    inversion
    
    lennard_jones
    
    morse
    
    uff_utils
    
    common
    
    common
    
    direct
    
    energy
    
    evaluation
    
    fused
    
    geometry
    
    graph
    
    pair
    
    rigid_body_composition
    
    mliap
    
    mliap
    
    direct
    
    local
    
    tojax
    
    torch
    
    torch
    
    interface
    
    mace
    
    uma
  - relaxation
    
    relaxation
    
    config
    
    optimizer
    
    propagator
    
    transforms
    
    transforms
    
    clip_by_global_norm
    
    fire
    
    fire2
    
    lbfgs
    
    linesearch
    
    max_step_size

`kups.core.effects.environment` ¶

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kups.core.effects.environment ¶

`kups.core.effects.environment` ¶