Metadata-Version: 1.1
Name: dlpoly-py
Version: 0.2.2rc0
Summary: dlpoly4 python module for file manipulation
Home-page: https://gitlab.com/drFaustroll/dlpoly-py
Author: Alin M Elena, Jacob Wilkins
Author-email: alinm.elena@gmail.com, jacob.wilkins@oerc.ox.ac.uk
License: BSD-3
Description: 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>`_
        
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: BSD License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Chemistry
