dlpoly-py 0.1.3

dlpoly4 python module for file manipulation

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

pip install dlpoly-py
#or
pip3 install dlpoly-py

• in a virtual environment

# 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.

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.

export DLP_EXE="/home/drFaustroll/playground/dlpoly/dl-poly-alin/build-yaml/bin/DLPOLY.Z"

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

• available in the matrix room