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dlpoly-py-0.3.9
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dlpoly4 python module for file manipulation
| ویژگی | مقدار |
|---|---|
| سیستم عامل | - |
| نام فایل | dlpoly-py-0.3.9 |
| نام | dlpoly-py |
| نسخه کتابخانه | 0.3.9 |
| نگهدارنده | [] |
| ایمیل نگهدارنده | [] |
| نویسنده | Alin M Elena, Jacob Wilkins |
| ایمیل نویسنده | alinm.elena@gmail.com, jacob.wilkins@oerc.ox.ac.uk |
| آدرس صفحه اصلی | https://gitlab.com/drFaustroll/dlpoly-py |
| آدرس اینترنتی | https://pypi.org/project/dlpoly-py/ |
| مجوز | BSD-3 |
dlpoly-py
=========
.. image:: https://badge.fury.io/py/dlpoly-py.svg
:target: https://badge.fury.io/py/dlpoly-py
.. image:: https://img.shields.io/conda/vn/conda-forge/dlpoly-py.svg
:target: https://anaconda.org/conda-forge/dlpoly-py
dlpoly-py package contains tools to read input and output for DL_POLY
it can also produce inputs and be mixed with other python packages
like ASE, MDAnalysis, MDAnse or pymatgen
install
-------
You need Python 3.6 or later to run `dlpoly-py`. You can have multiple Python
versions (2.x and 3.x) installed on the same system without problems.
To install Python 3 for different Linux flavors, macOS and Windows, packages
are available at
`https://www.python.org/getit <https://www.python.org/getit/>`_
**Using pip**
**pip** is the most popular tool for installing Python packages, and the one
included with modern versions of Python.
`dlpoly-py` can be installed with `pip`
.. code:: bash
pip install dlpoly-py
**Note:**
Depending on your Python installation, you may need to use `pip3` instead of `pip`.
.. code:: bash
pip3 install dlpoly-py
Depending on your configuration, you may have to run `pip` like this:
.. code:: bash
python3 -m pip install dlpoly-py
**Using pip (GIT Support)**
`pip` currently supports cloning over `git`
.. code:: bash
pip install git+https://gitlab.com/drFaustroll/dlpoly-py.git
For more information and examples, see the
`pip install <https://pip.pypa.io/en/stable/reference/pip_install/#id18>`_
reference.
**Using a virtual environment**
.. code:: bash
# create virtual env
virtualenv3 venv/dlpoly
source venv/dlpoly/bin/activate
pip3 install dlpoly-py
**Using conda**
**conda** is the package management tool for Anaconda Python installations.
Installing `dlpoly-py` from the `conda-forge` channel can be achieved by adding
`conda-forge` to your channels with:
.. code:: bash
conda config --add channels conda-forge
Once the `conda-forge` channel has been enabled, `dlpoly-py` can be installed
with:
.. code:: bash
conda install dlpoly-py
It is possible to list all of the versions of `dlpoly-py` available on your
platform with:
.. code:: bash
conda search dlpoly-py --channel conda-forge
usage
-----
Examples can be found in https://gitlab.com/drFaustroll/dlpoly-py/-/tree/devel/examples
sime run using Ar data from above folder.
.. code:: python
from dlpoly import DLPoly
dlp="/home/drFaustroll/playground/dlpoly/dl-poly-alin/build-yaml/bin/DLPOLY.Z"
dlPoly = DLPoly(control="Ar.control", config="Ar.config",
field="Ar.field", workdir="argon")
dlPoly.run(executable=dlp,numProcs = 4)
# change temperature and rerun, from previous termination
dlPoly = DLPoly(control="Ar.control", config="argon/REVCON", destconfig="Ar.config",
field="Ar.field", workdir="argon-T310")
dlPoly.control.temp = 310.0
dlPoly.run(executable=dlp,numProcs = 4)
alternatively you can set the environment variable DLP_EXE to point to DL_POLY_4 executable and remove the executable parameter from
run.
.. code:: bash
export DLP_EXE="/home/drFaustroll/playground/dlpoly/dl-poly-alin/build-yaml/bin/DLPOLY.Z"
.. code:: python
from dlpoly import DLPoly
dlPoly = DLPoly(control="Ar.control", config="Ar.config",
field="Ar.field", workdir="argon")
dlPoly.run(numProcs = 4)
# change temperature and rerun, from previous termination
dlPoly = DLPoly(control="Ar.control", config="argon/REVCON", destconfig="Ar.config",
field="Ar.field", workdir="argon-T310")
dlPoly.control.temp = 310.0
dlPoly.run(numProcs = 4)
authors
-------
- Alin M Elena, Daresbury Laboratory, UK
- Jacob Wilkins, University of Oxford, UK
contact
-------
- please report issues in the `gitlab tracker <https://gitlab.com/drFaustroll/dlpoly-py/-/issues>`_
- available in the `matrix room <https://matrix.to/#/!MsDOMMiBCBkTvqGxOz:matrix.org/$-Tgf2pIJ9CD732cbG5FEawZiRy8CJlexMbgwD25vvBQ?via=matrix.org>`_
نیازمندی
| مقدار | نام |
|---|---|
| >=1.5.0 | numpy |
| >=2.0.0 | matplotlib |
| - | flake8 |
| - | ruamel.yaml |
| - | coverage |
| - | pytest |
| - | pytest-cov |
| - | tox |
| - | sphinx |
نحوه نصب
نصب پکیج whl dlpoly-py-0.3.9:
pip install dlpoly-py-0.3.9.whl
نصب پکیج tar.gz dlpoly-py-0.3.9:
pip install dlpoly-py-0.3.9.tar.gz