rush-py: Rush Python Client
Installation
Install from PyPI:
pip install rush-py
If you manage dependencies with uv, add it to your project (updates pyproject.toml and uv.lock):
uv add rush-py
Using in Your Project
Add to your pyproject.toml:
[project]
dependencies = [
"rush-py",
]
Rush Setup
Use environment variables to configure access:
RUSH_TOKEN: Put your token's value hereRUSH_PROJECT: Put your project's UUID value here; can find it in the URL once selecting a project in the Rush UIRUSH_ENDPOINT: Use this to choose between staging and prod; if omitted, defaults to prod
You can also put RUSH_TOKEN and RUSH_PROJECT in a .env file instead of exporting them in every terminal session. rush-py looks for a .env file in the current working directory first, then falls back to ~/.rush/.env. Environment variables always take priority over .env values.
# .env
RUSH_TOKEN=your-token-here
RUSH_PROJECT=your-project-id-here
Quick Start
from pathlib import Path
from rush import exess
topology_path = Path.cwd() / "thrombin_1c_t.json"
# For energy, the only mandatory argument is the Topology
run = exess.energy(topology_path)
# Fetch the results for direct access
result = run.fetch()
# Save the results
paths = run.save()
Outputs are saved under <workspace_dir>/<PROJECT_ID>/ (default: current working directory). To customize the workspace location, call rush.session.configure(workspace_dir=Path("...")).
# For interaction_energy, second argument is reference fragment
result = exess.interaction_energy(topology_path, 1).fetch()
# Use export keywords to obtain additional information
result = exess.energy(
topology_path,
frag_keywords=None, # MBE is not supported for CHELPG charges
export_keywords=exess.ExportKeywords(export_chelpg_charges=True)
).fetch()
# QMMM requires Residues too
topology_path = "./6a5j_t.json"
residues_path = "./6a5j_r.json"
# Without calling `.fetch()` or `.save()` the run takes place asynchronously
# and a run object is returned
run = exess.qmmm(
topology_path=topology_path,
residues_path=residues_path,
n_timesteps=500,
qm_fragments=[0],
)
# The output is a QMMMResult object that contains the geometries for each timestep,
# which can be swapped into a Topology's geometry field
result = run.fetch()
# Get the full list of parameters and default arguments for a function
help(exess.energy)
help(exess.interaction_energy)
help(exess.optimization)
help(exess.qmmm)
See the docs for more information!
Development
You can develop this project using pip + venv, or uv.
With pip + venv
git clone git@github.com:talo/rush-py.git
cd rush-py
python -m venv .venv
source .venv/bin/activate
pip install -e .
With uv
git clone git@github.com:talo/rush-py.git
cd rush-py
uv sync
source .venv/bin/activate
Running Tests
Run the full suite with:
uv run pytest
Common focused invocations:
uv run pytest -m "not submits_rush_jobs"
uv run pytest -m submits_rush_jobs --force-run-slow
uv run pytest tests/test_exess_energy.py
uv run pytest tests/test_exess_energy.py --rush-workspace-dir /tmp/rush-py-workspaces
See the Terms of Service for use of the underlying Rush software at https://qdx.co/terms.
1 maintainer
Metadata
1 maintainer
Release files for rush-py 7.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| rush_py-7.1.0.tar.gz | 56.2 kB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| rush_py-7.1.0-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 127.2 kB
Release files / rush_py-7.1.0.tar.gz
| Download URL | rush_py-7.1.0.tar.gz |
|---|---|
| Size | 56.2 kB |
| Tags | Source |
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| Download URL | rush_py-7.1.0-py3-none-any.whl |
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| Size | 71.1 kB |
| Tags | Python 3 |
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SHA-256 checksum How to use checksums |
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| Uploaded via |
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