API reference

• msmjax.calculators
  • CustomJSONEncoder
    • CustomJSONEncoder.default()
  • CustomJSONDecoder
    • CustomJSONDecoder.object_hook()
  • MSMParams
    • MSMParams.p
    • MSMParams.mu
    • MSMParams.max_splitting_level
    • MSMParams.max_grid_level
    • MSMParams.cutoffs
    • MSMParams.cell
    • MSMParams.cell_mode
    • MSMParams.pbc
    • MSMParams.dynamic_cell
    • MSMParams.supercell_diag
    • MSMParams.use_neighborlist
    • MSMParams.neighborlist_prefactor
    • MSMParams.grids_defined_on_unitcube
    • MSMParams.grid_shapes
    • MSMParams.grid_spacings
    • MSMParams.stencil_extents_from_center
    • MSMParams.convolution_methods
    • MSMParams.n_dim
    • MSMParams.version
    • MSMParams.info
    • MSMParams.save_json()
    • MSMParams.load_json()
  • find_stencil_extents_all_levels()
  • set_up_msm_params()
  • create_msm()
  • check_cutoffs_and_get_actual_spacings()
• msmjax.kernels
  • SoftenerOneOverR
  • split_one_over_r()
  • _get_distances()
  • _compute_one_stencil()
  • make_construct_stencils()
• msmjax.bspline
  • msmjax.bspline.basis
    • characteristic()
    • evaluate_basis_element()
    • create_bspline_basis_element()
  • msmjax.bspline.coefficients
    • calc_Phi()
    • build_col_of_B()
    • build_col_of_B2()
    • build_Toeplitz_matrix()
    • build_Toeplitz_system()
    • compute_c_m()
    • generating_function()
    • calc_Mclaurin_coefficient()
    • calc_B_p_over_2()
    • calc_polynomials()
    • explode_Add()
    • coeff_dict_to_array()
    • compute_quasi_omega_prime()
    • compute_j_zeroplus()
  • msmjax.bspline.gridops
    • _find_n_gridpoints_1d()
    • set_up_grids_all_levels()
    • _arbitrary_dim_outer()
    • _multiindex_outer()
    • _ravel_multi_index_with_invalidation()
    • make_basis_evaluation_fn()
    • _make_restrict_1d()
    • make_restriction_operator()
    • _make_prolongate_1d()
    • make_prolongation_operator()
    • create_all_grid_to_grid_ops()
    • suggest_max_grid_level_nonperiodic()
    • find_spacings_and_max_level_periodic()
• msmjax.core
  • msmjax.core.shortrange
    • _gen_supercell()
    • _displacement_free()
    • _displacement_ortho()
    • _displacement_general()
    • _concretize_displacement_fn()
    • make_eval_pair_pot()
    • make_eval_pair_pot_neighborlist()
    • make_compute_u_zero()
  • msmjax.core.longrange
    • _anterpolate()
    • _interpolate_energy()
    • _interpolate_energy_positions_gradient()
    • _interpolate_energy_charge_gradient()
    • special_periodic_convolve_scipy()
    • make_grid_pass_fn()
    • make_compute_u_oneplus()
• msmjax.utils
  • msmjax.utils.benchmarking
    • dir_context()
    • write_lammps_data()
    • parse_energy_from_lammps_log()
    • parse_lammps_log()
    • make_lammps_input_text_pppm()
    • eval_lammps_pppm()
    • calc_rmse()
    • calc_relative_rmse_percent()
    • calc_relative_rmse()
    • make_timed_eval()
    • remove_duplicates_from_neighborlist()
    • build_duplicate_free_neighborlists()
    • coulomb_kernel()
    • calc_energy_nonperiodic_direct_summation()
    • calc_forces_nonperiodic_direct_summation()
    • calc_chargegrad_nonperiodic_direct_summation()
    • calc_stress_virial()
    • calc_nonperiodic_reference_results()
  • msmjax.utils.general
    • _divide_zero_safe()
    • _sqrt_jvp()
    • get_max_cutoff_for_mic()
    • find_covering_grid_extents()