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chemcloud-0.6.1
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ChemCloud python client. Scalable compute, easy to learn, fast to code.
| ویژگی | مقدار |
|---|---|
| سیستم عامل | OS Independent |
| نام فایل | chemcloud-0.6.1 |
| نام | chemcloud |
| نسخه کتابخانه | 0.6.1 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Colton Hicks |
| ایمیل نویسنده | pypi@coltonhicks.com |
| آدرس صفحه اصلی | https://github.com/mtzgroup/chemcloud-client |
| آدرس اینترنتی | https://pypi.org/project/chemcloud/ |
| مجوز | - |
# chemcloud - A Python Client for ChemCloud
`chemcloud` is a python client that makes performing computational chemistry calculations easy, fast, and fun. All input and output data structures are based on the [QCSchema](https://molssi-qc-schema.readthedocs.io/en/latest/index.html#) specification designed by [The Molecular Sciences Software Institute](https://molssi.org). The client provides a simple, yet powerful interface to perform computational chemistry calculation using nothing but modern python and an internet connection. Compute is generously provided free of charge by the [ChemCloud](https://chemcloud.mtzlab.com) project.
Check out the [documentation](https://mtzgroup.github.io/chemcloud/).
## Requirements
- Python 3.6+
- `chemcloud` stands on the shoulders of giants. It internally depends upon [QCElemental](http://docs.qcarchive.molssi.org/projects/QCElemental/en/stable/), [httpx](https://www.python-httpx.org), and [toml](https://pypi.org/project/toml/).
- The `AtomicInput`, `Molecule`, `Model`, and `AtomicResult` models used throughout the package come directly from [QCElemental](http://docs.qcarchive.molssi.org/projects/QCElemental/en/stable/). They are included in `chemcloud.models` for your convenience.
## Installation
```sh
pip install chemcloud
```
## Example
### The Absolute Minimum
- Create a ChemCloud account at [https://chemcloud.mtzlab.com/signup](https://chemcloud.mtzlab.com/signup).
- Instantiate a client
- Configure client (only required the very first time you use `CCClient`)
```python
>>> from chemcloud import CCClient
>>> client = CCClient()
>>> client.configure() # only run the very first time you use CCClient
# See supported compute engines
>>> client.supported_engines
['psi4', 'terachem_fe', ...]
# Test connection to ChemCloud
>>> client.hello_world("Colton")
'Welcome to ChemCloud, Colton'
```
- Create a `Molecule`
- More details about the `Molecule` object can be found [here](http://docs.qcarchive.molssi.org/en/latest/basic_examples/QCElemental.html#Molecule-Parsing-and-Models) and [here](http://docs.qcarchive.molssi.org/projects/QCElemental/en/stable/model_molecule.html).
- `Molecules` can be created from [pubchem](https://pubchem.ncbi.nlm.nih.gov), local files, or using pure python.
```python
>>> from chemcloud.models import Molecule
>>> water = Molecule.from_data("pubchem:water")
```
- Specify your compute job using an `AtomicInput` object
- More details about the `AtomicInput` object can be found [here](http://docs.qcarchive.molssi.org/projects/QCElemental/en/stable/model_result.html).
```python
>>> from chemcloud.models import AtomicInput
>>> atomic_input = AtomicInput(molecule=water, model={"method": "B3LYP", "basis": "6-31g"}, driver="energy")
```
- Submit a computation, specify a target quantum chemistry engine, and get back an [AtomicResult](http://docs.qcarchive.molssi.org/projects/QCElemental/en/stable/model_result.html)
```python
>>> future_result = client.compute(atomic_input, engine="terachem_fe")
>>> future_result.status
'STARTED'
# Get result
>>> result = future_result.get()
# Successful computation
>>> result.success
True
>>> result
AtomicResult(driver='energy', model={'method': 'B3LYP', 'basis': '6-31g'}, molecule_hash='b6ec4fa')
>>> result.return_result
-76.38545794119997
# Failed computation
>>> result.success
False
# View result
>>> result
FailedOperation(error=ComputeError(error_type='input_error', error_message='QCEngine Input Error: Traceback (most recent call last):...'))
>>> from pprint import pprint
>>> pprint(result.error.error_message)
```
- Putting it all together
```python
>>> from chemcloud import CCClient
>>> from chemcloud.models import AtomicInput, Molecule
>>> client = CCClient()
>>> water = Molecule.from_data("pubchem:water")
>>> atomic_input = AtomicInput(molecule=water, model={"method": "B3LYP", "basis": "6-31g"}, driver="energy")
>>> future_result = client.compute(atomic_input, engine="terachem_fe")
>>> result = future_result.get()
>>> result
AtomicResult(driver='energy', model={'method': 'B3LYP', 'basis': '6-31g'}, molecule_hash='b6ec4fa')
>>> result.return_result
-76.38545794119997
```
## Licence
This project is licensed under the terms of the MIT license.
نیازمندی
| مقدار | نام |
|---|---|
| - | qcelemental |
| - | httpx |
| - | toml |
| =3.8. | flake8 |
| - | pre-commit |
| =0.94 | mypy |
| =22.6. | black |
| =5.7.0,<6.0. | isort |
| - | autoflake |
| - | types-toml |
| - | jinja2 |
| - | pymdown-extensions |
| - | markupsafe |
| - | markdown |
| - | mkdocs-material |
| - | pygments |
| - | mkdocs |
| - | mkdocs-material |
| - | mkdocstrings |
| - | markdown-include |
| =2.6. | livereload |
| =6.2. | pytest |
| =2.10.1,<3.0. | pytest-cov |
| =0.10. | pytest-httpx |
| =3.5. | pytest-mock |
| =5.3.1,<6. | coverage |
زبان مورد نیاز
| مقدار | نام |
|---|---|
| >=3.7 | Python |
نحوه نصب
نصب پکیج whl chemcloud-0.6.1:
pip install chemcloud-0.6.1.whl
نصب پکیج tar.gz chemcloud-0.6.1:
pip install chemcloud-0.6.1.tar.gz