ramanishsingh

#!/usr/bin/env python3
"""
Simple benchmark script to compare DataLoader with stateful=True vs stateful=False
Based on the existing benchmark_dataloader.py structure.
Usage: python simple_stateful_benchmark.py
"""

import json
import random
import time

ramanishsingh

#!/usr/bin/env python3
"""
Plot benchmark results produced by benchmark_dataloader.py

Usage:
  python plot_benchmark_results.py --results /path/to/benchmark_results.json --outdir /path/to/output_dir

If --outdir is not provided, plots will be saved alongside the JSON file.
"""

ramanishsingh

#!/usr/bin/env python3
"""
Benchmark script to compare torch.utils.data.dataloader.DataLoader vs StatefulDataLoader
across various dataset types.
Usage: python benchmark_dataloader.py
"""

import json
import random
import time

ramanishsingh

ramanishsingh

ramanishsingh

import numpy as np
import parmed
import mbuild as mb
from constrainmol import ConstrainedMolecule

def save_box(num_molecules, side_length,out_filename):
    """ num_molecules: Number of molecules in the box
      side_length  : Side length of the box in AA
      out_filename : Name of the output xyz file
    """

ramanishsingh

import mdtraj as md
import freud
import numpy as np
import mbuild as mb
comb_traj = md.load("litfsi-pos-1.xyz", top="10m_small.pdb")
length=[15.7932,15.7932,15.7932]
comb_traj = md.Trajectory(
                comb_traj.xyz,
                comb_traj.top,
                unitcell_lengths = np.tile([length[0]/10, length[1]/10, length[2]/10], (comb_traj.n_frames,1)),

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data_ITG

#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.

ramanishsingh

196
ITG
Si    7.694179    1.532757    4.948914
Si    2.746242   11.166143   15.923773
Si    2.746242    1.532757   15.923773
Si    7.694179   11.166143    4.948914
Si    9.295567    1.532757    7.620618
Si    1.144854   11.166143   13.252069
Si    1.144854    1.532757   13.252069
Si    9.295567   11.166143    7.620618

ramanishsingh