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GitHub / IMTEK-Simulation / code-snippets

Code snippets for pre- and postprocessing simulation runs with Ovito, ASE and other tools

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IMTEK-Simulation%2Fcode-snippets

Stars: 8
Forks: 7
Open Issues: 8

License: other
Language: Python
Repo Size: 6.59 MB
Dependencies: 376

Created: almost 5 years ago
Updated: 12 months ago
Last pushed: 12 months ago
Last synced: 5 months ago

Files

Readme

Dependencies

container_recipes/soft-matter/conf/python/requirements.txt pypi

Automat *
Babel *
Cython *
DataModelDict *
Flask *
Flask-Cors *
Flask-JWT-Extended *
Flask-Migrate *
Flask-PyMongo *
Flask-SQLAlchemy *
GridDataFormats *
GromacsWrapper *
Jinja2 *
MDAnalysis *
MDAnalysisTests *
Mako *
MarkupSafe *
ParmEd *
Pillow *
Pint *
Pmw *
PuLP *
PyDispatcher *
PyGObject *
PyJWT *
PyNaCl *
PyQt5 ==5.12.3
PyQt5-sip *
PyQtWebEngine ==5.12.1
PyYAML *
Pygments *
QDarkStyle *
QtAwesome *
QtPy *
SQLAlchemy *
SecretStorage *
Send2Trash *
Sphinx *
Twisted *
Unidecode *
Werkzeug *
aiohttp *
alabaster *
alembic *
ansible *
ansible-base *
apipkg *
appdirs *
argcomplete *
argon2-cffi *
args *
arrow *
ase *
asgiref *
asn1crypto *
astor *
astroid *
async-generator *
async-timeout *
atomate *
atomicwrites *
atomman *
attrs *
autopep8 *
backcall *
bcrypt *
bibtexparser *
biopython *
black *
bleach *
boto3 *
botocore *
cairocffi *
cdcs *
certifi *
cffi *
cftime *
chardet *
click *
click-plugins *
cliff *
clint *
cloudpickle *
cmd2 *
colorama *
constantly *
coverage *
cryptography *
custodian *
cycler *
dataclasses *
debtcollector *
decorator *
defusedxml *
diff-match-patch *
dill ==0.3.1.1
docutils *
dogpile.cache *
dtool ==3.25.0
dtool-annotation *
dtool-cli *
dtool-config *
dtool-create ==0.23.0
dtool-ecs *
dtool-http *
dtool-info *
dtool-irods *
dtool-lookup-api *
dtool-lookup-server *
dtool-lookup-server-dependency-graph-plugin *
dtool-lookup-server-direct-mongo-plugin *
dtool-lookup-server-plugin-scaffolding *
dtool-overlay *
dtool-s3 *
dtool-smb *
dtool-symlink *
dtool-tag *
dtoolcore ==3.17.0
entrypoints *
et-xmlfile *
execnet *
fabric *
fenics-dijitso *
fenics-ffc *
fenics-fiat *
fenics-ufl *
flake8 *
flask-paginate *
future *
fwrlm *
gbulb *
gsd *
gunicorn *
habanero *
helpdev *
html5lib *
hunter *
hy *
hypothesis *
idna *
igraph *
imageio *
imageio-ffmpeg *
imagesize *
importlib-metadata *
imteksimfw *
incremental *
iniconfig *
intervaltree *
invoke *
ipykernel *
ipython *
ipython-genutils *
ipywidgets *
iso8601 *
isort ==4.3.21
itsdangerous *
jdcal *
jedi *
jeepney *
jgraph *
jinja2-time *
jmespath *
joblib *
jsonpatch *
jsonpointer *
jsonschema *
jupyter *
jupyter-client *
jupyter-console *
jupyter-contrib-core *
jupyter-contrib-nbextensions *
jupyter-core *
jupyter-highlight-selected-word *
jupyter-latex-envs *
jupyter-nbextensions-configurator *
jupyterlab-pygments *
jupytext *
keyring *
keystoneauth1 *
kiwisolver *
lazy-object-proxy ==1.4.3
lockfile *
lxml *
manhole *
markdown-it-py *
matplotlib *
mccabe *
miniball *
mistune *
mmtf-python *
mock *
mock-ssh-server *
monty *
more-itertools *
moviepy *
mpi4py *
mpmath *
msgpack *
multidict *
munch *
mypy *
mypy-extensions *
nbclient *
nbconvert *
nbformat *
nest-asyncio *
netCDF4 *
netaddr *
netifaces *
networkx *
nglview *
notebook *
numericalunits *
numkit *
numpy *
numpydoc *
openpyxl *
openstacksdk *
os-service-types *
osc-lib *
oslo.config *
oslo.i18n *
oslo.serialization *
oslo.utils *
packaging *
palettable *
pandas *
pandocfilters *
panedr *
paramiko *
parse *
parso ==0.7.0
pathspec *
pathtools *
pbr *
pep8 *
pexpect *
pickleshare *
pid *
pigar *
pipdeptree *
pkgconfig *
pkginfo *
pluggy *
pockets *
podman-compose *
potentials *
prettytable *
proglog *
prometheus-client *
prompt-toolkit *
psutil *
ptyprocess *
py *
pyOpenSSL *
pyasn1 *
pybind11 *
pycairo *
pycodestyle *
pycparser *
pydash *
pydocstyle *
pydot *
pyflakes *
pylint *
pyls-black *
pyls-spyder *
pymatgen *
pymatgen-diffusion *
pymongo *
pyparsing *
pyperclip *
pypi-show-urls *
pyrsistent *
pysmb *
pytest *
pytest-cov *
pytest-datadir *
pytest-forked *
pytest-runner *
pytest-xdist *
python-cinderclient *
python-daemon *
python-dateutil *
python-editor *
python-glanceclient *
python-igraph *
python-jsonrpc-server *
python-keystoneclient *
python-language-server *
python-novaclient *
python-openstackclient *
pytz *
pyxdg *
pyzmq *
qtconsole *
readme-renderer *
regex *
requests *
requests-toolbelt *
requestsexceptions *
rfc3986 *
rope *
rply *
rst2html *
ruamel.yaml *
ruamel.yaml.clib *
s3transfer *
scipy *
sentry-sdk *
setuptools-scm *
shyaml *
six *
snowballstemmer *
sortedcontainers *
spglib *
sphinxcontrib-applehelp *
sphinxcontrib-devhelp *
sphinxcontrib-htmlhelp *
sphinxcontrib-jsmath *
sphinxcontrib-napoleon *
sphinxcontrib-qthelp *
sphinxcontrib-serializinghtml *
spyder *
spyder-kernels *
stevedore *
sympy *
tabulate *
terminado *
testpath *
texttable *
three-merge *
toml *
toolz *
tornado *
tqdm *
traitlets *
twine *
typed-ast *
typing-extensions *
ujson ==1.35
urllib3 *
varlink *
versioneer *
warlock *
watchdog *
wcwidth *
webencodings *
widgetsnbextension *
wrapt *
wurlitzer *
xlrd *
xmltodict *
yapf *
yarl *
zipp *
zope.interface *

requirements.txt pypi

GromacsWrapper >=0.8.0
ParmEd >=3.1.0
mpi4py >=3.0.1
netCDF4 >=1.5.1.2
numpy >=1.16.0
pandas >=0.24.2
scipy >=1.2.3

setup.py pypi

numpy >=1.15.2
pandas >=0.24.2
scipy >=1.2.1

container_recipes/CODES/DFTB/Dockerfile docker

intel/oneapi os-tools-ubuntu18.04 build
ubuntu 18.04 build

container_recipes/CODES/GPAW/Dockerfile docker

intel/oneapi os-tools-ubuntu18.04 build
ubuntu 18.04 build

container_recipes/CODES/LAMMPS-OneAPI/Dockerfile docker

ubuntu 20.04 build

container_recipes/CODES/muSpectre-OneAPI/Dockerfile docker

intel/oneapi os-tools-ubuntu18.04 build
ubuntu 18.04 build

docker/fenics/Dockerfile docker

quay.io/fenicsproject/stable latest build