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GitHub / parallelworks / mdlite-workflow

MDLite for demonstration of molecular dynamics, Jupyter notebook workflow, and Design Explorer

JSON API: https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/parallelworks%2Fmdlite-workflow

Stars: 1
Forks: 1
Open Issues: 0

License: None
Language: Python
Repo Size: 4.47 MB
Dependencies: 190

Created: about 2 years ago
Updated: 5 months ago
Last pushed: about 2 months ago
Last synced: about 1 month ago

Files

Readme

Dependencies

utils/requirements.txt pypi

anyio =3.6.2=pyhd8ed1ab_0
argon2-cffi =21.3.0=pyhd8ed1ab_0
argon2-cffi-bindings =21.2.0=py310h5764c6d_2
asttokens =2.0.5=pyhd3eb1b0_0
attrs =22.1.0=pyh71513ae_1
backcall =0.2.0=pyhd3eb1b0_0
bcrypt =3.2.2=py310h5764c6d_0
beautifulsoup4 =4.11.1=pyha770c72_0
blas =1.1=openblas
bleach =5.0.1=pyhd8ed1ab_0
bottleneck =1.3.5=py310ha9d4c09_0
brotli =1.0.9=h166bdaf_7
brotli-bin =1.0.9=h166bdaf_7
brotlipy =0.7.0=py310h7f8727e_1002
bzip2 =1.0.8=h7b6447c_0
ca-certificates =2022.9.24=ha878542_0
certifi =2022.9.24=pyhd8ed1ab_0
cffi =1.15.1=py310h74dc2b5_0
charset-normalizer =2.0.4=pyhd3eb1b0_0
cryptography =38.0.1=py310h9ce1e76_0
cycler =0.11.0=pyhd8ed1ab_0
dbus =1.13.18=hb2f20db_0
debugpy =1.5.1=py310h295c915_0
decorator =5.1.1=pyhd3eb1b0_0
defusedxml =0.7.1=pyhd8ed1ab_0
dill =0.3.6=pyhd8ed1ab_1
entrypoints =0.4=py310h06a4308_0
executing =0.8.3=pyhd3eb1b0_0
expat =2.2.10=h9c3ff4c_0
flit-core =3.8.0=pyhd8ed1ab_0
fontconfig =2.13.1=hef1e5e3_1
fonttools =4.33.3=py310h5764c6d_0
freetype =2.10.4=h0708190_1
giflib =5.2.1=h36c2ea0_2
glib =2.69.1=h4ff587b_1
globus-sdk =3.14.0=pyhd8ed1ab_0
gst-plugins-base =1.14.0=h8213a91_2
gstreamer =1.14.0=h28cd5cc_2
icu =58.2=hf484d3e_1000
idna =3.4=py310h06a4308_0
importlib-metadata =5.0.0=pyha770c72_1
importlib_resources =5.10.0=pyhd8ed1ab_0
ipykernel =6.15.2=py310h06a4308_0
ipython =8.4.0=py310h06a4308_0
ipython_genutils =0.2.0=py_1
ipywidgets =8.0.2=pyhd8ed1ab_1
jedi =0.18.1=py310h06a4308_1
jinja2 =3.0.3=pyhd3eb1b0_0
jpeg =9e=h166bdaf_1
jsonschema =4.17.0=pyhd8ed1ab_0
jupyter =1.0.0=py310hff52083_7
jupyter_client =7.3.5=py310h06a4308_0
jupyter_console =6.4.4=pyhd8ed1ab_0
jupyter_core =4.11.1=py310h06a4308_0
jupyter_server =1.21.0=pyhd8ed1ab_0
jupyterlab_pygments =0.2.2=pyhd8ed1ab_0
jupyterlab_widgets =3.0.3=pyhd8ed1ab_0
keyutils =1.6.1=h166bdaf_0
kiwisolver =1.4.2=py310hbf28c38_1
krb5 =1.19.3=h3790be6_0
lcms2 =2.12=hddcbb42_0
ld_impl_linux-64 =2.38=h1181459_1
lerc =3.0=h9c3ff4c_0
libblas =3.9.0=15_linux64_openblas
libbrotlicommon =1.0.9=h166bdaf_7
libbrotlidec =1.0.9=h166bdaf_7
libbrotlienc =1.0.9=h166bdaf_7
libcblas =3.9.0=15_linux64_openblas
libclang =10.0.1=default_hb85057a_2
libdeflate =1.8=h7f8727e_5
libedit =3.1.20191231=he28a2e2_2
libevent =2.1.12=h8f2d780_0
libffi =3.3=he6710b0_2
libgcc-ng =11.2.0=h1234567_1
libgfortran-ng =12.2.0=h69a702a_19
libgfortran5 =12.2.0=h337968e_19
libgomp =11.2.0=h1234567_1
liblapack =3.9.0=15_linux64_openblas
libllvm10 =10.0.1=he513fc3_3
libopenblas =0.3.20=pthreads_h78a6416_0
libpng =1.6.37=hbc83047_0
libpq =12.9=h16c4e8d_3
libsodium =1.0.18=h7b6447c_0
libstdcxx-ng =11.2.0=h1234567_1
libtiff =4.4.0=hecacb30_1
libuuid =1.0.3=h7f8727e_2
libwebp =1.2.4=h11a3e52_0
libwebp-base =1.2.4=h5eee18b_0
libxcb =1.15=h7f8727e_0
libxkbcommon =1.0.3=he3ba5ed_0
libxml2 =2.9.14=h74e7548_0
libxslt =1.1.35=h4e12654_0
lz4-c =1.9.3=h9c3ff4c_1
markupsafe =2.1.1=py310h7f8727e_0
matplotlib =3.5.2=py310hff52083_1
matplotlib-base =3.5.2=py310h5701ce4_0
matplotlib-inline =0.1.6=py310h06a4308_0
mistune =2.0.4=pyhd8ed1ab_0
munkres =1.1.4=pyh9f0ad1d_0
nbclassic =0.4.8=pyhd8ed1ab_0
nbclient =0.5.13=pyhd8ed1ab_0
nbconvert =7.2.3=pyhd8ed1ab_0
nbconvert-core =7.2.3=pyhd8ed1ab_0
nbconvert-pandoc =7.2.3=pyhd8ed1ab_0
nbformat =5.7.0=pyhd8ed1ab_0
ncurses =6.3=h5eee18b_3
nest-asyncio =1.5.5=py310h06a4308_0
notebook =6.5.2=pyha770c72_1
notebook-shim =0.2.2=pyhd8ed1ab_0
nspr =4.33=h295c915_0
nss =3.74=h0370c37_0
numexpr =2.8.3=py310h757a811_0
numpy =1.22.3=py310h4ef5377_2
openblas =0.3.20=pthreads_h320a7e8_0
openssl =1.1.1s=h7f8727e_0
packaging =21.3=pyhd3eb1b0_0
pandas =1.4.4=py310h6a678d5_0
pandoc =2.19.2=ha770c72_0
pandocfilters =1.5.0=pyhd8ed1ab_0
paramiko =2.12.0=pyhd8ed1ab_0
parsl =1.2.0=pyhd8ed1ab_0
parso =0.8.3=pyhd3eb1b0_0
pcre =8.45=h9c3ff4c_0
pexpect =4.8.0=pyhd3eb1b0_3
pickleshare =0.7.5=pyhd3eb1b0_1003
pillow =9.2.0=py310hace64e9_1
pip =22.2.2=py310h06a4308_0
pkgutil-resolve-name =1.3.10=pyhd8ed1ab_0
ply =3.11=py_1
prometheus_client =0.15.0=pyhd8ed1ab_0
prompt-toolkit =3.0.20=pyhd3eb1b0_0
prompt_toolkit =3.0.20=hd3eb1b0_0
psutil =5.9.0=py310h5eee18b_0
ptyprocess =0.7.0=pyhd3eb1b0_2
pure_eval =0.2.2=pyhd3eb1b0_0
pycparser =2.21=pyhd3eb1b0_0
pygments =2.11.2=pyhd3eb1b0_0
pyjwt =2.6.0=pyhd8ed1ab_0
pynacl =1.5.0=py310h5764c6d_1
pyopenssl =22.0.0=pyhd3eb1b0_0
pyparsing =3.0.9=py310h06a4308_0
pyqt =5.15.7=py310h6a678d5_1
pyqt5-sip =12.11.0=pypi_0
pyrsistent =0.18.0=py310h7f8727e_0
pysocks =1.7.1=py310h06a4308_0
python =3.10.6=haa1d7c7_1
python-dateutil =2.8.2=pyhd3eb1b0_0
python-fastjsonschema =2.16.2=pyhd8ed1ab_0
python_abi =3.10=2_cp310
pytz =2022.6=pyhd8ed1ab_0
pyzmq =23.2.0=py310h6a678d5_0
qt-main =5.15.2=h327a75a_7
qt-webengine =5.15.9=hd2b0992_4
qtconsole =5.4.0=pyhd8ed1ab_0
qtconsole-base =5.4.0=pyha770c72_0
qtpy =2.2.1=pyhd8ed1ab_0
qtwebkit =5.212=h4eab89a_4
readline =8.2=h5eee18b_0
requests =2.28.1=py310h06a4308_0
send2trash =1.8.0=pyhd8ed1ab_0
setuptools =65.5.0=py310h06a4308_0
sip =6.6.2=py310h6a678d5_0
six =1.16.0=pyhd3eb1b0_1
sniffio =1.3.0=pyhd8ed1ab_0
soupsieve =2.3.2.post1=pyhd8ed1ab_0
sqlite =3.39.3=h5082296_0
stack_data =0.2.0=pyhd3eb1b0_0
tblib =1.7.0=pyhd8ed1ab_0
terminado =0.17.0=pyh41d4057_0
tinycss2 =1.2.1=pyhd8ed1ab_0
tk =8.6.12=h1ccaba5_0
toml =0.10.2=pyhd8ed1ab_0
tornado =6.2=py310h5eee18b_0
traitlets =5.1.1=pyhd3eb1b0_0
typeguard =2.13.3=pyhd8ed1ab_0
typing-extensions =4.4.0=hd8ed1ab_0
typing_extensions =4.4.0=pyha770c72_0
tzdata =2022f=h04d1e81_0
unicodedata2 =14.0.0=py310h5764c6d_1
urllib3 =1.26.12=py310h06a4308_0
wcwidth =0.2.5=pyhd3eb1b0_0
webencodings =0.5.1=py_1
websocket-client =1.4.2=pyhd8ed1ab_0
wheel =0.37.1=pyhd3eb1b0_0
widgetsnbextension =4.0.3=pyhd8ed1ab_0
xz =5.2.6=h5eee18b_0
zeromq =4.3.4=h2531618_0
zipp =3.10.0=pyhd8ed1ab_0
zlib =1.2.13=h5eee18b_0
zstd =1.5.2=ha4553b6_0