.gitlab-ci.yml
LICENSE
MANIFEST.in
README.rst
hooks
pyproject.toml
requirements.txt
setup.py
tox.ini
.githooks/pre-commit
dlpoly/__init__.py
dlpoly/__main__.py
dlpoly/cli.py
dlpoly/config.py
dlpoly/control.py
dlpoly/dlpoly.py
dlpoly/field.py
dlpoly/msd.py
dlpoly/new_control.py
dlpoly/output.py
dlpoly/rdf.py
dlpoly/species.py
dlpoly/statis.py
dlpoly/utility.py
dlpoly_py.egg-info/PKG-INFO
dlpoly_py.egg-info/SOURCES.txt
dlpoly_py.egg-info/dependency_links.txt
dlpoly_py.egg-info/requires.txt
dlpoly_py.egg-info/top_level.txt
doc/DLPoly.rst
doc/Makefile
doc/about.rst
doc/conf.py
doc/control.rst
doc/field.rst
doc/index.rst
doc/make.bat
doc/msd.rst
doc/output.rst
doc/rdf.rst
doc/statis.rst
examples/Ar/Ar.config
examples/Ar/Ar.control
examples/Ar/Ar.field
examples/Ar/Ar.py.ipynb
examples/Ar/ar.py
examples/Ar-Kr/Ar-Kr.config
examples/Ar-Kr/Ar-Kr.control
examples/Ar-Kr/Ar-Kr.field
examples/Ar-Kr/ar-kr.py
examples/Ar-heat/Ar.config
examples/Ar-heat/Ar.control
examples/Ar-heat/Ar.field
examples/Ar-heat/ar.py
examples/Ar-self/Ar.field
examples/Ar-self/Ar.py
examples/Exercise1/exercise1.ipynb
examples/Exercise1/exercise1.py
examples/Exercise2/CONFIG
examples/Exercise2/CONTROL
examples/Exercise2/FIELD
examples/Exercise2/TABLE
examples/Exercise2/exercise2.py
examples/Exercise3/CONFIG
examples/Exercise3/CONTROL
examples/Exercise3/FIELD
examples/Exercise3/analysis.py
examples/Exercise3/exercise3.py
examples/Exercise4/CONFIG
examples/Exercise4/CONTROL
examples/Exercise4/FIELD
examples/Exercise4/exercise4.py
examples/Exercise5/CONFIG
examples/Exercise5/FIELD
examples/Exercise5/exercise5.py
examples/Exercise6/CONFIG
examples/Exercise6/CONTROL
examples/Exercise6/FIELD
examples/Exercise6/exercise6.py
examples/Exercise7/CONFIG
examples/Exercise7/CONTROL
examples/Exercise7/FIELD
examples/Exercise7/exercise7.py
examples/Exercise8/CONFIG
examples/Exercise8/CONTROL
examples/Exercise8/FIELD
examples/Exercise8/exercise8.py
examples/Exercise9/CONFIG
examples/Exercise9/CONTROL
examples/Exercise9/FIELD
examples/Exercise9/exercise9.py
examples/data/ex1/CONFIG
examples/data/ex1/CONTROL
examples/data/ex1/FIELD
examples/setup/setup-colab.ipynb
tests/CONFIG
tests/CONTROL
tests/FIELD
tests/MSDTMP
tests/OUTPUT
tests/RDFDAT
tests/RDFDAT.yml
tests/STATIS
tests/statis.yml
tests/test_config.py
tests/test_control.py
tests/test_field.py
tests/test_msd.py
tests/test_output.py
tests/test_rdf.py
tests/test_rdf_yml.py
tests/test_statis.py
tests/test_statis_yml.py
tools/configbuilder/Imidazolium.cfg
tools/configbuilder/__init__.py
tools/configbuilder/__main__.py
tools/configbuilder/builder.py
tools/configbuilder/cfgLoader.py
tools/configbuilder/cli.py
tools/configbuilder/config_compile.py
tools/configbuilder/water.cfg
tools/configbuilder/waterBlock.inc
tools/old2new/old2new.py