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GQCG-edu / bootcamp

The Bootcamp of the Ghent Quantum Chemistry Group, aimed at achieving the initial competences needed in order to be able to contribute to our electronic structure method development group.
GNU General Public License v3.0
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xwieme: Installing software with Docker containers #30

Closed xwieme closed 3 years ago

xwieme commented 3 years ago

@dariatols the python version in the docker container is 3.7.6 and the following packages are installed:

Name Version Build Channel
_libgcc_mutex 0.1 main
ambit 0.3 h137fa24_1 psi4
argon2-cffi 20.1.0 py37h4abf009_2 conda-forge
asn1crypto 1.3.0 py37_0
async_generator 1.10 py_0 conda-forge
atomicwrites 1.4.0 py_0
attrs 20.3.0 pyhd3deb0d_0 conda-forge
backcall 0.2.0 pyh9f0ad1d_0 conda-forge
backports 1.0 py_2 conda-forge
backports.functools_lru_cache 1.6.1 py_0 conda-forge
blas 1.0 mkl
bleach 3.3.0 pyh44b312d_0 conda-forge
ca-certificates 2021.1.19 h06a4308_0
cached-property 1.5.1 py_0 conda-forge
certifi 2020.12.5 py37h89c1867_1 conda-forge
cffi 1.14.0 py37h2e261b9_0
chardet 3.0.4 py37_1003
chemps2 1.8.9 h8c3debe_0 psi4
conda 4.9.2 py37h89c1867_0 conda-forge
conda-package-handling 1.6.0 py37h7b6447c_0
cryptography 2.8 py37h1ba5d50_0
cycler 0.10.0 py_2 conda-forge
dbus 1.13.6 he372182_0 conda-forge
decorator 4.4.2 py_0 conda-forge
deepdiff 3.3.0 py37_1 psi4
defusedxml 0.6.0 py_0 conda-forge
dkh 1.2 h173d85e_2 psi4
entrypoints 0.3 pyhd8ed1ab_1003 conda-forge
expat 2.2.10 he6710b0_2
fontconfig 2.13.1 h86ecdb6_1001 conda-forge
freetype 2.10.4 h7ca028e_0 conda-forge
gau2grid 1.3.1 h035aef0_0 psi4
gdma 2.2.6 h0e1e685_6 psi4
gettext 0.19.8.1 hf34092f_1004 conda-forge
glib 2.58.3 py37he00f558_1004 conda-forge
gmp 6.2.1 h58526e2_0 conda-forge
gmpy2 2.1.0b1 py37hcb968a4_1 conda-forge
gst-plugins-base 1.14.5 h0935bb2_2 conda-forge
gstreamer 1.14.5 h36ae1b5_2 conda-forge
h5py 2.8.0 py37h989c5e5_3
hdf5 1.10.2 hba1933b_1
icu 64.2 he1b5a44_1 conda-forge
idna 2.8 py37_0
importlib-metadata 3.4.0 py37h89c1867_0 conda-forge
importlib_metadata 3.4.0 hd8ed1ab_0 conda-forge
intel-openmp 2020.2 254
ipykernel 5.4.3 py37h888b3d9_0 conda-forge
ipython 7.20.0 py37h888b3d9_2 conda-forge
ipython_genutils 0.2.0 py_1 conda-forge
ipywidgets 7.6.3 pyhd3deb0d_0 conda-forge
jedi 0.18.0 py37h89c1867_2 conda-forge
jinja2 2.11.3 pyh44b312d_0 conda-forge
joblib 1.0.1 pyhd8ed1ab_0 conda-forge
jpeg 9d h36c2ea0_0 conda-forge
jsonpickle 0.9.6 py37_0 psi4
jsonschema 3.2.0 py_2 conda-forge
jupyter 1.0.0 py37h89c1867_6 conda-forge
jupyter_client 6.1.11 pyhd8ed1ab_1 conda-forge
jupyter_console 6.2.0 py_0 conda-forge
jupyter_core 4.7.1 py37h89c1867_0 conda-forge
jupyterlab_pygments 0.1.2 pyh9f0ad1d_0 conda-forge
jupyterlab_widgets 1.0.0 pyhd8ed1ab_1 conda-forge
kiwisolver 1.3.1 py37hc928c03_0 conda-forge
lcms2 2.11 hcbb858e_1 conda-forge
ld_impl_linux-64 2.33.1 h53a641e_7
libedit 3.1.20181209 hc058e9b_0
libffi 3.2.1 hd88cf55_4
libgcc-ng 9.1.0 hdf63c60_0
libgfortran-ng 7.5.0 h14aa051_18 conda-forge
libgfortran4 7.5.0 h14aa051_18 conda-forge
libiconv 1.16 h516909a_0 conda-forge
libint 1.2.1 hb4a4fd4_6 psi4
libopenblas 0.3.12 pthreads_hb3c22a3_1 conda-forge
libpng 1.6.37 h21135ba_2 conda-forge
libsodium 1.0.18 h36c2ea0_1 conda-forge
libstdcxx-ng 9.1.0 hdf63c60_0
libtiff 4.1.0 h2733197_0
libuuid 2.32.1 h14c3975_1000 conda-forge
libxc 4.3.4 h7b6447c_0 psi4
libxcb 1.13 h14c3975_1002 conda-forge
libxml2 2.9.10 hee79883_0 conda-forge
markupsafe 1.1.1 py37hb5d75c8_2 conda-forge
matplotlib 3.3.4 py37h89c1867_0 conda-forge
matplotlib-base 3.3.4 py37h62a2d02_0
mistune 0.8.4 py37h4abf009_1002 conda-forge
mkl 2020.2 256
mkl-service 2.3.0 py37he8ac12f_0
mkl_fft 1.2.0 py37h23d657b_0
mkl_random 1.1.1 py37h0573a6f_0
more-itertools 8.6.0 pyhd3eb1b0_0
mpc 1.1.0 h04dde30_1009 conda-forge
mpfr 4.0.2 he80fd80_1 conda-forge
mpmath 1.2.1 pyhd8ed1ab_0 conda-forge
nbclient 0.5.2 pyhd8ed1ab_0 conda-forge
nbconvert 6.0.7 py37h89c1867_3 conda-forge
nbformat 5.1.2 pyhd8ed1ab_1 conda-forge
ncurses 6.2 he6710b0_0
nest-asyncio 1.4.3 pyhd8ed1ab_0 conda-forge
networkx 2.5 py_0
nose 1.3.7 py_1006 conda-forge
notebook 6.2.0 py37h89c1867_0 conda-forge
numpy 1.19.2 py37h54aff64_0
numpy-base 1.19.2 py37hfa32c7d_0
olefile 0.46 pyh9f0ad1d_1 conda-forge
openssl 1.1.1i h27cfd23_0
packaging 20.9 pyh44b312d_0 conda-forge
pandas 1.1.4 py37h10a2094_0 conda-forge
pandoc 2.11.4 h7f98852_0 conda-forge
pandocfilters 1.4.2 py_1 conda-forge
parso 0.8.1 pyhd8ed1ab_0 conda-forge
pcmsolver 1.2.1 py37h142c950_0 psi4
pcre 8.44 he1b5a44_0 conda-forge
pexpect 4.8.0 pyh9f0ad1d_2 conda-forge
pickleshare 0.7.5 py_1003 conda-forge
pillow 8.1.0 py37he98fc37_0
pint 0.10 py_0 psi4
pip 20.0.2 py37_1
pluggy 0.13.1 py37_0
prometheus_client 0.9.0 pyhd3deb0d_0 conda-forge
prompt-toolkit 3.0.16 pyha770c72_0 conda-forge
prompt_toolkit 3.0.16 hd8ed1ab_0 conda-forge
psi4 1.3.2+ecbda83 py37h06ff01c_1 psi4
pthread-stubs 0.4 h36c2ea0_1001 conda-forge
ptyprocess 0.7.0 pyhd3deb0d_0 conda-forge
py 1.10.0 pyhd3eb1b0_0
pycosat 0.6.3 py37h7b6447c_0
pycparser 2.19 py37_0
pydantic 1.3 py37h516909a_0 psi4
pygments 2.8.0 pyhd8ed1ab_0 conda-forge
pyopenssl 19.1.0 py37_0
pyparsing 2.4.7 pyh9f0ad1d_0 conda-forge
pyqt 5.9.2 py37hcca6a23_4 conda-forge
pyrsistent 0.17.3 py37h4abf009_1 conda-forge
pysocks 1.7.1 py37_0
pytest 4.6.11 py37_0
python 3.7.6 h0371630_2
python-dateutil 2.8.1 py_0 conda-forge
python_abi 3.7 1_cp37m conda-forge
pytz 2021.1 pyhd8ed1ab_0 conda-forge
pyzmq 20.0.0 py37h5a562af_1 conda-forge
qcelemental 0.17.0 py_0 psi4
qt 5.9.7 h0c104cb_3 conda-forge
qtconsole 5.0.2 pyhd8ed1ab_0 conda-forge
qtpy 1.9.0 py_0 conda-forge
readline 7.0 h7b6447c_5
requests 2.22.0 py37_1
ruamel_yaml 0.15.87 py37h7b6447c_0
scikit-learn 0.23.2 py37h0573a6f_0
scipy 1.6.0 py37h91f5cce_0
send2trash 1.5.0 py_0 conda-forge
setuptools 45.2.0 py37_0
simint 0.7 h642920c_1 psi4
sip 4.19.8 py37hf484d3e_0
six 1.14.0 py37_0
sqlite 3.31.1 h7b6447c_0
sympy 1.7.1 py37h89c1867_1 conda-forge
terminado 0.9.2 py37h89c1867_0 conda-forge
testpath 0.4.4 py_0 conda-forge
threadpoolctl 2.1.0 pyh5ca1d4c_0 conda-forge
tk 8.6.8 hbc83047_0
tornado 6.1 py37h4abf009_0 conda-forge
tqdm 4.42.1 py_0
traitlets 5.0.5 py_0 conda-forge
typing_extensions 3.7.4.3 py_0 conda-forge
urllib3 1.25.8 py37_0
wcwidth 0.2.5 pyh9f0ad1d_2 conda-forge
webencodings 0.5.1 py_1 conda-forge
wheel 0.34.2 py37_0
widgetsnbextension 3.5.1 py37h89c1867_4 conda-forge
xorg-libxau 1.0.9 h14c3975_0 conda-forge
xorg-libxdmcp 1.1.3 h516909a_0 conda-forge
xz 5.2.4 h14c3975_4
yaml 0.1.7 had09818_2
zeromq 4.3.3 he6710b0_3
zipp 3.4.0 py_0 conda-forge
zlib 1.2.11 h7b6447c_3
zstd 1.3.7 h0b5b093_0
dariavh commented 3 years ago

Toppie! You can close this PR @xwieme .