eptraj 0.1.0__tar.gz

eptraj-0.1.0/LICENSE

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+MIT License
+
+Copyright (c) 2026 andrej5elin
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

eptraj-0.1.0/MANIFEST.in

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+include csv/*.csv

eptraj-0.1.0/PKG-INFO

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+Metadata-Version: 2.4
+Name: eptraj
+Version: 0.1.0
+Summary: 3D particle-tracking simulator for microfluidic channels
+License: MIT
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: license
+Dynamic: license-file
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
+
+# eptraj
+
+`eptraj` is a Python 3D particle-tracking simulator for coupled AC
+electrophoresis, pressure-driven flow, and Brownian motion in microfluidic
+channels.
+
+## Installation
+
+Install the package from PyPI with pip:
+
+```bash
+python -m pip install eptraj
+```
+
+The PyPI package provides the `eptraj.py` module. Import it in Python with:
+
+```python
+import eptraj
+```
+
+## Array backends and acceleration
+
+NumPy is the default array backend and is installed with `eptraj`. To use an
+optional backend, install it separately:
+
+```bash
+python -m pip install mlx           # MLX, for supported Apple silicon systems
+python -m pip install cupy-cuda12x  # CuPy, for CUDA 12.x
+python -m pip install numba         # Numba acceleration for NumPy
+```
+
+For other CUDA versions or installation options, see the
+[CuPy installation guide](https://docs.cupy.dev/en/stable/install.html).
+
+Pass the imported array module (not its name as a string) to `set_backend`:
+
+```python
+import eptraj
+import mlx.core as mx  # alternatively: import cupy as cp
+
+eptraj.set_backend(mx)  # or eptraj.set_backend(cp)
+```
+
+Use `eptraj.set_backend(numpy)` after importing `numpy` to switch back.
+Non-NumPy backends require single precision and cannot be used while Numba is
+enabled. If `EPSIM_USE_DOUBLE_PRECISION=1` is set before importing `eptraj`,
+only NumPy is supported.
+
+Numba can accelerate NumPy computations for large-scale simulations. Install it
+before importing `eptraj`; it is disabled by default and can be enabled or
+disabled explicitly:
+
+```python
+import eptraj
+
+eptraj.enable_numba()
+# Run the simulation with the NumPy backend.
+eptraj.disable_numba()
+```
+
+The Numba implementation does not support `DISABLE_*` simulation flags; it
+supports the default flags and `ENABLE_LOW_FREQ_APPROXIMATION`.
+
+For large-scale simulations (around 100k or more particles), use CuPy or
+`mlx.core` to run computations on the GPU. Numba uses multiple CPU cores and
+is a good fit for medium-sized simulations (around 10k or more particles).
+For small simulations, use the standard, non-accelerated NumPy backend.
+Seeding Brownian motion is only supported with this non-accelerated NumPy
+backend.

eptraj-0.1.0/README.md

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+# eptraj
+
+`eptraj` is a Python 3D particle-tracking simulator for coupled AC
+electrophoresis, pressure-driven flow, and Brownian motion in microfluidic
+channels.
+
+## Installation
+
+Install the package from PyPI with pip:
+
+```bash
+python -m pip install eptraj
+```
+
+The PyPI package provides the `eptraj.py` module. Import it in Python with:
+
+```python
+import eptraj
+```
+
+## Array backends and acceleration
+
+NumPy is the default array backend and is installed with `eptraj`. To use an
+optional backend, install it separately:
+
+```bash
+python -m pip install mlx           # MLX, for supported Apple silicon systems
+python -m pip install cupy-cuda12x  # CuPy, for CUDA 12.x
+python -m pip install numba         # Numba acceleration for NumPy
+```
+
+For other CUDA versions or installation options, see the
+[CuPy installation guide](https://docs.cupy.dev/en/stable/install.html).
+
+Pass the imported array module (not its name as a string) to `set_backend`:
+
+```python
+import eptraj
+import mlx.core as mx  # alternatively: import cupy as cp
+
+eptraj.set_backend(mx)  # or eptraj.set_backend(cp)
+```
+
+Use `eptraj.set_backend(numpy)` after importing `numpy` to switch back.
+Non-NumPy backends require single precision and cannot be used while Numba is
+enabled. If `EPSIM_USE_DOUBLE_PRECISION=1` is set before importing `eptraj`,
+only NumPy is supported.
+
+Numba can accelerate NumPy computations for large-scale simulations. Install it
+before importing `eptraj`; it is disabled by default and can be enabled or
+disabled explicitly:
+
+```python
+import eptraj
+
+eptraj.enable_numba()
+# Run the simulation with the NumPy backend.
+eptraj.disable_numba()
+```
+
+The Numba implementation does not support `DISABLE_*` simulation flags; it
+supports the default flags and `ENABLE_LOW_FREQ_APPROXIMATION`.
+
+For large-scale simulations (around 100k or more particles), use CuPy or
+`mlx.core` to run computations on the GPU. Numba uses multiple CPU cores and
+is a good fit for medium-sized simulations (around 10k or more particles).
+For small simulations, use the standard, non-accelerated NumPy backend.
+Seeding Brownian motion is only supported with this non-accelerated NumPy
+backend.

eptraj-0.1.0/csv/water_density.csv

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+temperature_c,density_kg_m3
+0,999.84
+5,999.88
+10,999.55
+15,998.88
+20,997.94
+25,996.73
+30,995.29
+35,993.64
+40,991.79
+45,989.76
+50,987.55
+55,985.19
+60,982.67
+65,980.01
+70,977.21
+75,974.27
+80,971.20
+85,968.01
+90,964.70
+95,961.27
+100,957.72

eptraj-0.1.0/csv/water_permittivity.csv

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+temperature_c,relative_permittivity
+0,87.90
+5,85.90
+10,83.96
+15,82.07
+20,80.23
+25,78.44
+30,76.70
+35,75.00
+40,73.35
+45,71.74
+50,70.17
+55,68.64
+60,67.15
+65,65.69
+70,64.27
+75,62.89
+80,61.54
+85,60.22
+90,58.93
+95,57.67
+100,56.44

eptraj-0.1.0/csv/water_viscosity.csv

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+temperature_c,viscosity_pa_s
+2,0.0016735
+3,0.001619
+4,0.0015673
+5,0.0015182
+6,0.0014715
+7,0.0014271
+8,0.0013847
+9,0.0013444
+10,0.0013059
+11,0.0012692
+12,0.001234
+13,0.0012005
+14,0.0011683
+15,0.0011375
+16,0.0011081
+17,0.0010798
+18,0.0010526
+19,0.0010266
+20,0.0010016
+21,0.0009775
+22,0.0009544
+23,0.0009321
+24,0.0009107
+25,0.00089
+26,0.0008701
+27,0.0008509
+28,0.0008324
+29,0.0008145
+30,0.0007972
+31,0.0007805
+32,0.0007644
+33,0.0007488
+34,0.0007337
+35,0.0007191
+36,0.000705
+37,0.0006913
+38,0.000678
+39,0.0006652
+40,0.0006527
+45,0.0005958
+50,0.0005465
+55,0.0005036
+60,0.000466
+65,0.0004329
+70,0.0004035
+75,0.0003774
+80,0.000354

eptraj-0.1.0/eptraj.egg-info/PKG-INFO

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+Metadata-Version: 2.4
+Name: eptraj
+Version: 0.1.0
+Summary: 3D particle-tracking simulator for microfluidic channels
+License: MIT
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: numpy
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: license
+Dynamic: license-file
+Dynamic: requires-dist
+Dynamic: requires-python
+Dynamic: summary
+
+# eptraj
+
+`eptraj` is a Python 3D particle-tracking simulator for coupled AC
+electrophoresis, pressure-driven flow, and Brownian motion in microfluidic
+channels.
+
+## Installation
+
+Install the package from PyPI with pip:
+
+```bash
+python -m pip install eptraj
+```
+
+The PyPI package provides the `eptraj.py` module. Import it in Python with:
+
+```python
+import eptraj
+```
+
+## Array backends and acceleration
+
+NumPy is the default array backend and is installed with `eptraj`. To use an
+optional backend, install it separately:
+
+```bash
+python -m pip install mlx           # MLX, for supported Apple silicon systems
+python -m pip install cupy-cuda12x  # CuPy, for CUDA 12.x
+python -m pip install numba         # Numba acceleration for NumPy
+```
+
+For other CUDA versions or installation options, see the
+[CuPy installation guide](https://docs.cupy.dev/en/stable/install.html).
+
+Pass the imported array module (not its name as a string) to `set_backend`:
+
+```python
+import eptraj
+import mlx.core as mx  # alternatively: import cupy as cp
+
+eptraj.set_backend(mx)  # or eptraj.set_backend(cp)
+```
+
+Use `eptraj.set_backend(numpy)` after importing `numpy` to switch back.
+Non-NumPy backends require single precision and cannot be used while Numba is
+enabled. If `EPSIM_USE_DOUBLE_PRECISION=1` is set before importing `eptraj`,
+only NumPy is supported.
+
+Numba can accelerate NumPy computations for large-scale simulations. Install it
+before importing `eptraj`; it is disabled by default and can be enabled or
+disabled explicitly:
+
+```python
+import eptraj
+
+eptraj.enable_numba()
+# Run the simulation with the NumPy backend.
+eptraj.disable_numba()
+```
+
+The Numba implementation does not support `DISABLE_*` simulation flags; it
+supports the default flags and `ENABLE_LOW_FREQ_APPROXIMATION`.
+
+For large-scale simulations (around 100k or more particles), use CuPy or
+`mlx.core` to run computations on the GPU. Numba uses multiple CPU cores and
+is a good fit for medium-sized simulations (around 10k or more particles).
+For small simulations, use the standard, non-accelerated NumPy backend.
+Seeding Brownian motion is only supported with this non-accelerated NumPy
+backend.

eptraj-0.1.0/eptraj.egg-info/SOURCES.txt

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+LICENSE
+MANIFEST.in
+README.md
+eptraj.py
+setup.py
+csv/water_density.csv
+csv/water_permittivity.csv
+csv/water_viscosity.csv
+eptraj.egg-info/PKG-INFO
+eptraj.egg-info/SOURCES.txt
+eptraj.egg-info/dependency_links.txt
+eptraj.egg-info/requires.txt
+eptraj.egg-info/top_level.txt

eptraj-0.1.0/eptraj.egg-info/dependency_links.txt

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+

eptraj-0.1.0/eptraj.egg-info/requires.txt

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+numpy

eptraj-0.1.0/eptraj.egg-info/top_level.txt

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+eptraj