forked from lijiext/lammps
181 lines
2.8 KiB
Plaintext
181 lines
2.8 KiB
Plaintext
# from https://github.com/github/gitignore/blob/master/Python.gitignore
|
|
|
|
# Byte-compiled / optimized / DLL files
|
|
__pycache__/
|
|
*.py[cod]
|
|
*$py.class
|
|
|
|
# C extensions
|
|
*.so
|
|
|
|
# Distribution / packaging
|
|
.Python
|
|
env/
|
|
build/
|
|
develop-eggs/
|
|
dist/
|
|
downloads/
|
|
eggs/
|
|
.eggs/
|
|
lib/
|
|
lib64/
|
|
parts/
|
|
sdist/
|
|
var/
|
|
wheels/
|
|
*.egg-info/
|
|
.installed.cfg
|
|
*.egg
|
|
|
|
# PyInstaller
|
|
# Usually these files are written by a python script from a template
|
|
# before PyInstaller builds the exe, so as to inject date/other infos into it.
|
|
*.manifest
|
|
*.spec
|
|
|
|
# Installer logs
|
|
pip-log.txt
|
|
pip-delete-this-directory.txt
|
|
|
|
# Unit test / coverage reports
|
|
htmlcov/
|
|
.tox/
|
|
.coverage
|
|
.coverage.*
|
|
.cache
|
|
nosetests.xml
|
|
coverage.xml
|
|
*,cover
|
|
.hypothesis/
|
|
|
|
# Translations
|
|
*.mo
|
|
*.pot
|
|
|
|
# Django stuff:
|
|
*.log
|
|
local_settings.py
|
|
|
|
# Flask stuff:
|
|
instance/
|
|
.webassets-cache
|
|
|
|
# Scrapy stuff:
|
|
.scrapy
|
|
|
|
# Sphinx documentation
|
|
docs/_build/
|
|
|
|
# PyBuilder
|
|
target/
|
|
|
|
# Jupyter Notebook
|
|
.ipynb_checkpoints
|
|
|
|
# pyenv
|
|
.python-version
|
|
|
|
# celery beat schedule file
|
|
celerybeat-schedule
|
|
|
|
# dotenv
|
|
.env
|
|
|
|
# virtualenv
|
|
.venv/
|
|
venv/
|
|
ENV/
|
|
|
|
# Spyder project settings
|
|
.spyderproject
|
|
|
|
# Rope project settings
|
|
.ropeproject
|
|
|
|
# text-editor temporary files:
|
|
*~
|
|
|
|
# misc rubbish
|
|
deleteme*
|
|
DELETEME*
|
|
|
|
######## files specific to moltemplate and lammps ########
|
|
|
|
# latex/bibtex temporary files for the moltemplate manual:
|
|
moltemplate_manual*.aux
|
|
moltemplate_manual*.bbl
|
|
moltemplate_manual*.blg
|
|
moltemplate_manual*.log
|
|
moltemplate_manual*.out
|
|
moltemplate_manual*.toc
|
|
|
|
######## files created by running LAMMPS: ########
|
|
|
|
log.lammps
|
|
log.cite
|
|
traj*.lammpstrj
|
|
|
|
######## files generated by running moltemplate: ########
|
|
|
|
system.data
|
|
system.in
|
|
system.in.init
|
|
system.in.settings
|
|
system.in.charges
|
|
system.psf
|
|
ttree_assignments.txt
|
|
output_ttree/
|
|
|
|
# Sections from the LAMMPS data file generated by moltemplate.sh
|
|
"Data Header"*
|
|
"Data Atoms"*
|
|
"Data Masses"*
|
|
"Data Velocities"*
|
|
"Data Bonds"*
|
|
"Data Bond List"*
|
|
"Data Bonds AtomId AtomId"*
|
|
"Data Angles"*
|
|
"Data Dihedrals"*
|
|
"Data Impropers"*
|
|
"Data Bond Coeffs"*
|
|
"Data Angle Coeffs"*
|
|
"Data Dihedral Coeffs"*
|
|
"Data Improper Coeffs"*
|
|
"Data Pair Coeffs"*
|
|
"Data PairIJ Coeffs"*
|
|
|
|
# interactions-by-type (not id. This is not part of the LAMMPS standard.)
|
|
"Data Charge By Bond"*
|
|
"Data Bonds By Type"*
|
|
"Data Angles By Type"*
|
|
"Data Dihedrals By Type"*
|
|
"Data Impropers By Type"*
|
|
|
|
# class2 data sections
|
|
"Data BondBond Coeffs"*
|
|
"Data BondAngle Coeffs"*
|
|
"Data MiddleBondTorsion Coeffs"*
|
|
"Data EndBondTorsion Coeffs"*
|
|
"Data AngleTorsion Coeffs"*
|
|
"Data AngleAngleTorsion Coeffs"*
|
|
"Data BondBond13 Coeffs"*
|
|
"Data AngleAngle Coeffs"*
|
|
|
|
# sections for non-point-like particles:
|
|
"Data Ellipsoids"*
|
|
"Data Lines"*
|
|
"Data Triangles"*
|
|
|
|
# periodic boundary conditions
|
|
"Data Boundary"*
|
|
|
|
# Sections from the LAMMPS input script(s) generated by moltemplate.sh
|
|
|
|
"In Init"*
|
|
"In Settings"*
|
|
"In Coords"*
|
|
"In Charges"*
|
|
#temporary file created by moltemplate.sh for storing coordinates
|
|
tmp_atom_coords.dat
|
|
|