Metadata-Version: 2.3
Name: chemcloud
Version: 0.13.2
Summary: Fast, secure, scalable quantum chemistry. A Python client for the the ChemCloud server.
License: MIT
Author: Colton Hicks
Author-email: github@coltonhicks.com
Requires-Python: >=3.9,<4.0
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Topic :: Software Development
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Typing :: Typed
Requires-Dist: httpx (>=0.27)
Requires-Dist: pydantic (>=2.0.0,!=2.4.0)
Requires-Dist: pydantic-settings (>=2.0.3,<3.0.0)
Requires-Dist: qcio (>=0.11.0)
Requires-Dist: tomli (>=2.0,<3.0) ; python_version < "3.11"
Requires-Dist: tomli-w (>=1.0.0,<2.0.0)
Project-URL: Documentation, https://mtzgroup.github.io/chemcloud-client/
Project-URL: Homepage, https://mtzgroup.github.io/chemcloud-client/
Project-URL: Repository, https://github.com/mtzgroup/chemcloud-client
Description-Content-Type: text/markdown

[![Actions status](https://github.com/mtzgroup/chemcloud-client/workflows/Tests/badge.svg)](https://github.com/mtzgroup/chemcloud-client/actions/workflows/test.yaml)
[![image](https://img.shields.io/pypi/v/chemcloud.svg?color=%2334D058&label=pypi%20package)](https://pypi.python.org/pypi/chemcloud)
[![image](https://img.shields.io/pypi/pyversions/chemcloud.svg)](https://pypi.python.org/pypi/chemcloud)
[![downloads](https://static.pepy.tech/badge/chemcloud/month)](https://pepy.tech/project/chemcloud)
[![Actions status](https://github.com/mtzgroup/chemcloud-client/workflows/Basic%20Code%20Quality/badge.svg)](https://github.com/mtzgroup/chemcloud-client/actions/workflows/basic-code-quality.yaml)
[![image](https://img.shields.io/pypi/l/chemcloud.svg?color=%2334D058)](https://pypi.python.org/pypi/chemcloud)

# chemcloud - A Python Client for ChemCloud

`chemcloud` is a python client for the [ChemCloud Server](https://github.com/mtzgroup/chemcloud-server). The client provides a simple yet powerful interface to perform computational chemistry calculations at scale using nothing but modern Python and an internet connection.

**Documentation**: <https://mtzgroup.github.io/chemcloud-client>

`chemcloud` works in harmony with a suite of other quantum chemistry tools for fast, structured, and interoperable quantum chemistry.

## The QC Suite of Programs

- [qcio](https://github.com/coltonbh/qcio) - Elegant and intuitive data structures for quantum chemistry, featuring seamless Jupyter Notebook visualizations. [Documentation](https://qcio.coltonhicks.com)
- [qcparse](https://github.com/coltonbh/qcparse) - A library for efficient parsing of quantum chemistry data into structured `qcio` objects.
- [qcop](https://github.com/coltonbh/qcop) - A package for operating quantum chemistry programs using `qcio` standardized data structures. Compatible with `TeraChem`, `psi4`, `QChem`, `NWChem`, `ORCA`, `Molpro`, `geomeTRIC`, and many more, featuring seamless Jupyter Notebook visualizations.
- [BigChem](https://github.com/mtzgroup/bigchem) - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program, featuring seamless Jupyter Notebook visualizations.
- `ChemCloud` - A [web application](https://github.com/mtzgroup/chemcloud-server) and associated [Python client](https://github.com/mtzgroup/chemcloud-client) for exposing a BigChem cluster securely over the internet, featuring seamless Jupyter Notebook visualizations.

## Installation

```sh
pip install chemcloud
```

## Quickstart

Run calculations just like you would with `qcop` except calling `chemcloud.compute` instead of `qcop.compute`. You may also pass list of inputs to `chemcloud.compute` to run calculations in parallel. By default `chemcloud.compute` will return `ProgramOutput` objects for all calculations, even those that failed, rather than raising exceptions. Check if calculations were successful by accessing `output.success`.

```python
from qcio import Structure, ProgramInput
from chemcloud import compute

# Create the structure
h2o = Structure.open("h2o.xyz")

# Define the program input
prog_input = ProgramInput(
    structure=h2o,
    calctype="energy",
    model={"method": "hf", "basis": "sto-3g"},
    keywords={"purify": "no", "restricted": False},
)

# Submit the calculation to the server
output = compute("terachem", prog_input)

# Inspect the output
output.input_data # Input data used by the QC program
output.success # Whether the calculation succeeded
output.results # All structured results from the calculation
output.stdout # Stdout log from the calculation
output.pstdout # Shortcut to print out the stdout in human readable format
output.files # Any files returned by the calculation
output.provenance # Provenance information about the calculation
output.extras # Any extra information not in the schema
output.traceback # Stack trace if calculation failed
output.ptraceback # Shortcut to print out the traceback in human readable format
```

Pass thousands of inputs simultaneously:

```python
prog_inputs = [prog_input] * 1000
outputs = compute("terachem", prog_inputs)

for output in outputs:
    # Handle each output
```

If you want to use a non-blocking API, pass `return_future=True` to `compute`. Calling `.get()` on the future will return a `ProgramOutput` or list of `ProgramOutput` once the calculations are complete.

```python
# Submit the calculation to the server
future = compute("terachem", prog_input, return_future=True)
# Check the status of calculations
future.is_ready
# Block and retrieve results
output = future.get()
```

Or stream results from the server as they complete:

```python
prog_inputs = [prog_input] * 1000
# Submit the calculation to the server
future = compute("terachem", prog_inputs, return_future=True)
for output in future.as_completed():
    # Process outputs
```

## Examples

More examples can be found in the [examples directory](https://github.com/mtzgroup/chemcloud-client/tree/main/examples).

## ✨ Visualization ✨

Visualize all your results with a single line of code!

First install the visualization module:

```sh
pip install qcio[view]
```

or if your shell requires `''` around arguments with brackets:

```sh
pip install 'qcio[view]'
```

Then in a Jupyter notebook import the `qcio` view module and call `view.view(...)` passing it one or any number of `qcio` objects you want to visualizing including `Structure` objects or any `ProgramOutput` object. You may also pass an array of `titles` and/or `subtitles` to add additional information to the molecular structure display. If no titles are passed `qcio` with look for `Structure` identifiers such as a name or SMILES to label the `Structure`.

![Structure Viewer](https://public.coltonhicks.com/assets/qcio/structure_viewer.png)

Seamless visualizations for `ProgramOutput` objects make results analysis easy!

![Optimization Viewer](https://public.coltonhicks.com/assets/qcio/optimization_viewer.png)

Single point calculations display their results in a table.

![Single Point Viewer](https://public.coltonhicks.com/assets/qcio/single_point_viewer.png)

If you want to use the HTML generated by the viewer to build your own dashboards use the functions inside of `qcio.view.py` that begin with the word `generate_` to create HTML you can insert into any dashboard.

## Support

If you have any issues with `chemcloud` or would like to request a feature, please open an [issue](https://github.com/mtzgroup/chemcloud-client/issues).

