Metadata-Version: 1.1
Name: dlpoly-py
Version: 0.1.3
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
        =========
        
        this 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
        -------
        
        - via pip
        
        .. code:: bash
        
           pip install dlpoly-py
           #or
           pip3 install dlpoly-py
        
        - in a virtual environment
        
        .. code:: bash
        
           # create virtual env
           virtualenv3 venv/dlpoly
           source venv/dlpoly/bin/activate
           pip3 install dlpoly-py
        
        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
