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Pydiffuser
+[](https://pypi.org/)
+[](https://pypi.org/)
+[](https://zenodo.org/)
+[](https://codecov.io/gh/jung235/pydiffuser)
+[](https://github.com/jung235/pydiffuser)
+[](https://github.com/jung235/pydiffuser)
+[](https://github.com/jung235/pydiffuser)
+
Pydiffuser is a numerical simulation framework for nonequilibrium statistical physics based on [JAX](https://github.com/google/jax).
+**This package mainly aims:**
+- to share code to implement a numerical simulation on physical models written in various forms of [stochastic differential equations](https://en.wikipedia.org/wiki/Stochastic_differential_equation).
+- to revisit recent research highlights in non-equilibrium statistical physics.
+- to reduce the repeated code on time-series data analysis, e.g., statistical analysis of [single-particle trajectory](https://en.wikipedia.org/wiki/Single-particle_trajectory) for [SPT](https://en.wikipedia.org/wiki/Single-particle_tracking) experiments.
+- to provide the skeleton of stochastic model simulation for anyone interested in stochastic processes.
+
+## Installation
+
+### Requirements
+
+Python 3.10+, [`jax>=0.4.18`](https://pypi.org/project/jax/), and [`jaxlib>=0.4.18`](https://pypi.org/project/jaxlib/).
+
+### From [PyPI](https://pypi.org)
+
+```console
+$ pip install pydiffuser
+```
+
+If properly installed, you can run:
+
+```console
+$ pydiffuser --version
+pydiffuser, version 0.0.1
+```
+
+### From source
+
+```console
+$ git clone https://github.com/jung235/pydiffuser.git
+$ cd pydiffuser
+$ pip install .
+```
+
+## Quickstart
+
+Pydiffuser provides various stochastic models that implement a numerical simulation based on the [Monte Carlo method](https://en.wikipedia.org/wiki/Monte_Carlo_method).
+All Pydiffuser's models inherit an abstract class `pydiffuser.models.BaseDiffusion` and initiate the simulation after a method `generate` is called.
+For the simplest case, you can produce a non-interacting [Brownian motion](https://en.wikipedia.org/wiki/Brownian_motion) at low Reynolds numbers as follows:
+
+```python
+from pydiffuser.models import BrownianMotion
+from pydiffuser.tracer import Ensemble, Trajectory
+
+
+model = BrownianMotion()
+ensemble: Ensemble = model.generate()
+tracer: Trajectory = ensemble[0] # 0th particle
+```
+
+Relevant stochastic observables, such as [mean-squared displacement](https://en.wikipedia.org/wiki/Mean_squared_displacement) $\left \langle \mathbf{r}^{2}(t) \right \rangle$ and normalized [velocity autocorrelation function](https://en.wikipedia.org/wiki/Autocorrelation), can be calculated through the [methods](#observables) of `Trajectory` and `Ensemble`.
+For example:
+
+```python
+tamsd = tracer.get_mean_squared_displacement(lagtime=1, rolling=True)
+eamsd = ensemble.get_mean_squared_displacement(lagtime=1, rolling=False)
+eatamsd = ensemble.get_mean_squared_displacement(lagtime=1, rolling=True)
+```
+
+You can visualize the results using [matplotlib](https://github.com/matplotlib/matplotlib).
+
+
+ 
+
+
+The trajectory is obtained by `matplotlib.pyplot.plot(tracer.position_x1, tracer.position_x2)`.
+
+## CLI
+
+List all stochastic models supported by Pydiffuser.
+
+```console
+$ pydiffuser list
+NAME MODEL CONFIG DIMENSION
+abp ActiveBrownianParticle ActiveBrownianParticleConfig 2d
+aoup ActiveOUParticle ActiveOUParticleConfig 1d, 2d, 3d
+bm BrownianMotion BrownianMotionConfig 1d, 2d, 3d
+levy LevyWalk LevyWalkConfig 1d, 2d, 3d
+rtp RunAndTumbleParticle RunAndTumbleParticleConfig 1d, 2d, 3d
+smoluchowski SmoluchowskiEquation SmoluchowskiEquationConfig 1d, 2d
+```
+
+Here, every model is the subclass of `pydiffuser.models.BaseDiffusion`, and every configuration is the subclass of `pydiffuser.utils.BaseDiffusionConfig`.
+
+## Features
+
+### Observables
+
+*class* `pydiffuser.tracer.Trajectory` ∈ *class* `pydiffuser.tracer.Ensemble`
+
+- `get_increments`
+- `get_displacement_moment`
+- `get_mean_squared_displacement`
+- `get_cosine_moment`
+- `get_velocity_autocorrelation`
+- `get_real_time`
+
+The above methods are defined in both `Trajectory` and `Ensemble` to enhance transparency.
+Using the methods of `Trajectory`, the statistical analysis of [single-particle trajectory](https://en.wikipedia.org/wiki/Single-particle_trajectory) can be accelerated.
+
+### Configuration
+
+We introduce a configuration file to deal with extensive parameter manipulation.
+For instance, see [`config.json`](https://github.com/jung235/pydiffuser/blob/main/docs/features/configs/config.json), which contains all parameters demanded to instantiate `pydiffuser.ActiveBrownianParticle`.
+Every JSON file of the configurations listed in [CLI](#cli) can be obtained as follows:
+
+```python
+import pydiffuser as pyd
+from pydiffuser.models import ActiveBrownianParticle, ActiveBrownianParticleConfig
+
+
+config = ActiveBrownianParticleConfig()
+config.to_json(json_path=)
+```
+
+We suggest a research pipeline.
+
+```python
+┌────┐ ┌─────────────────────┐ ┌───────────────┐ ┌──────────┐ ┌────────────┐
+│JSON├──>──┤`BaseDiffusionConfig`├──>──┤`BaseDiffusion`├──>──┤`Ensemble`├──>──┤NPY | PICKLE│
+└────┘ [1] └─────────────────────┘ [2] └───────────────┘ [3] └──────────┘ [4] └────────────┘
+```
+
+It can be automized as follows:
+
+```python
+config = ActiveBrownianParticleConfig.from_json(json_path=) # [1]
+model = ActiveBrownianParticle.from_config(config=config) # [2]
+ensemble = model.generate() # [3]
+ensemble.to_npy(npy_path=) # [4]
+```
+
+After calculating the stochastic [observables](#observables), you can plot:
+
+
+ 
+
+
+It is possible to save & load a picklable object through `pydiffuser.save` and `pydiffuser.load`.
+
+```python
+MODEL_PATH = "model.pickle"
+
+pyd.save(obj=model, pickle_path=MODEL_PATH) # = MODEL_PATH
+model = pyd.load(pickle_path=MODEL_PATH)
+```
+
## Related Works
[Hyperdiffusion of Poissonian run-and-tumble particles in two dimensions](https://arxiv.org/abs/2308.00554)
## License
-Apache License 2.0
+[Apache License 2.0](https://github.com/jung235/pydiffuser/blob/main/LICENSE)
+
+## Citation
+
+```bibtex
+```