dlpoly4 python module for file manipulation
Project description
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)
contact
please report issues in the gitlab tracker
available in the matrix room
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