Installation
PyDFT is available via both Anaconda as well as PyPi. If you are using Windows and have little experience with Python, we recommend to use Anaconda. Anaconda is a complete Python package containing many modules and useful programs. Anaconda can be obtained via this link.
Note
If you run into trouble installing PyDFT in Anaconda, an easy solution can be to create a separate environment for Anaconda. Please consult the “Troubleshooting” section as seen below.
Anaconda
Open a Anaconda command prompt and run the following command:
conda install -c ifilot pydft pyqint pylebedev pytessel
conda install -c conda-forge mendeleev
PyPi
Open a terminal and run the following command:
pip install pydft pyqint pylebedev pytessel mendeleev
Testing
To test that your installation is working, you can run the following snippet of code
import pydft
print(pydft.__version__)
The version number should be returned.
Simple calculation
To perform a more involved calculation, one can run the following small example code:
from pydft import MoleculeBuilder,DFT
co = MoleculeBuilder().get_molecule("CO")
dft = DFT(co, basis='sto3g')
en = dft.scf(1e-4)
print("Total electronic energy: %f Ht" % en)
which should return the following result:
Total electronic energy: -111.147096 Ht
Troubleshooting
The Anaconda packaging system can sometimes be quite finicky and packages conflict with each other. A common scenario wherein this happens is when you have installed a combination of Conda and PyPi packages. A way to work around this issue is to create a separate environment and only use that environment for the electronic resources associated with this project.
Note
The result of each command is explicitly shown. Please do not let this overwhelm you. You do not have to explicitly check every line. These results are merely shown so that you know what to expect.
To create the new environment (called pydft-env), run:
conda create -n pydft-env python=3.11
which will give the following result:
## Package Plan ##
environment location: C:\Users\iawfi\anaconda3\envs\pydft-env
added / updated specs:
- python=3.11
The following packages will be downloaded:
package | build
---------------------------|-----------------
bzip2-1.0.8 | hcfcfb64_5 122 KB conda-forge
ca-certificates-2023.11.17 | h56e8100_0 151 KB conda-forge
libexpat-2.5.0 | h63175ca_1 135 KB conda-forge
libffi-3.4.2 | h8ffe710_5 41 KB conda-forge
libsqlite-3.44.2 | hcfcfb64_0 833 KB conda-forge
libzlib-1.2.13 | hcfcfb64_5 54 KB conda-forge
openssl-3.2.0 | hcfcfb64_0 7.8 MB conda-forge
pip-23.3.1 | pyhd8ed1ab_0 1.3 MB conda-forge
python-3.11.6 |h2628c8c_0_cpython 17.3 MB conda-forge
setuptools-68.2.2 | pyhd8ed1ab_0 454 KB conda-forge
tk-8.6.13 | h5226925_1 3.3 MB conda-forge
tzdata-2023c | h71feb2d_0 115 KB conda-forge
ucrt-10.0.22621.0 | h57928b3_0 1.2 MB conda-forge
vc-14.3 | h64f974e_17 17 KB conda-forge
vc14_runtime-14.36.32532 | hdcecf7f_17 722 KB conda-forge
vs2015_runtime-14.36.32532 | h05e6639_17 17 KB conda-forge
wheel-0.41.3 | pyhd8ed1ab_0 57 KB conda-forge
xz-5.2.6 | h8d14728_0 213 KB conda-forge
------------------------------------------------------------
Total: 33.8 MB
The following NEW packages will be INSTALLED:
bzip2 conda-forge/win-64::bzip2-1.0.8-hcfcfb64_5
ca-certificates conda-forge/win-64::ca-certificates-2023.11.17-h56e8100_0
libexpat conda-forge/win-64::libexpat-2.5.0-h63175ca_1
libffi conda-forge/win-64::libffi-3.4.2-h8ffe710_5
libsqlite conda-forge/win-64::libsqlite-3.44.2-hcfcfb64_0
libzlib conda-forge/win-64::libzlib-1.2.13-hcfcfb64_5
openssl conda-forge/win-64::openssl-3.2.0-hcfcfb64_0
pip conda-forge/noarch::pip-23.3.1-pyhd8ed1ab_0
python conda-forge/win-64::python-3.11.6-h2628c8c_0_cpython
setuptools conda-forge/noarch::setuptools-68.2.2-pyhd8ed1ab_0
tk conda-forge/win-64::tk-8.6.13-h5226925_1
tzdata conda-forge/noarch::tzdata-2023c-h71feb2d_0
ucrt conda-forge/win-64::ucrt-10.0.22621.0-h57928b3_0
vc conda-forge/win-64::vc-14.3-h64f974e_17
vc14_runtime conda-forge/win-64::vc14_runtime-14.36.32532-hdcecf7f_17
vs2015_runtime conda-forge/win-64::vs2015_runtime-14.36.32532-h05e6639_17
wheel conda-forge/noarch::wheel-0.41.3-pyhd8ed1ab_0
xz conda-forge/win-64::xz-5.2.6-h8d14728_0
Proceed ([y]/n)? y
Downloading and Extracting Packages
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
#
# To activate this environment, use
#
# $ conda activate pydft-env
#
# To deactivate an active environment, use
#
# $ conda deactivate
Next, we will active the environment:
conda activate pydft-env
You will see that your command line now starts with (pydft-env) instead
of (base).
We can now install the required packages into the environment:
conda install -c ifilot pyqint pylebedev pydft pytessel
You will see a response similar to the one as seen below:
## Package Plan ##
environment location: C:\Users\iawfi\anaconda3\envs\pydft-env
added / updated specs:
- pydft
- pylebedev
- pyqint
- pytessel
The following packages will be downloaded:
package | build
---------------------------|-----------------
colorama-0.4.6 | pyhd8ed1ab_0 25 KB conda-forge
intel-openmp-2023.2.0 | h57928b3_50497 2.4 MB conda-forge
libblas-3.9.0 | 20_win64_mkl 4.8 MB conda-forge
libcblas-3.9.0 | 20_win64_mkl 4.8 MB conda-forge
libhwloc-2.9.3 |default_haede6df_1009 2.5 MB conda-forge
libiconv-1.17 | h8ffe710_0 698 KB conda-forge
liblapack-3.9.0 | 20_win64_mkl 4.8 MB conda-forge
libxml2-2.11.6 | hc3477c8_0 1.6 MB conda-forge
mkl-2023.2.0 | h6a75c08_50497 138.0 MB conda-forge
numpy-1.26.2 | py311h0b4df5a_0 6.8 MB conda-forge
pthreads-win32-2.9.1 | hfa6e2cd_3 141 KB conda-forge
pydft-0.2.4.1 | pyh4f56d60_0 52 KB ifilot
pyqint-0.14.0.1 | py311hcfd9ee6_0 286 KB ifilot
pytessel-1.1.0 | py311h1d48e73_0 55 KB ifilot
python_abi-3.11 | 4_cp311 7 KB conda-forge
scipy-1.11.4 | py311h0b4df5a_0 14.2 MB conda-forge
tbb-2021.10.0 | h91493d7_2 153 KB conda-forge
tqdm-4.66.1 | pyhd8ed1ab_0 87 KB conda-forge
------------------------------------------------------------
Total: 181.1 MB
The following NEW packages will be INSTALLED:
colorama conda-forge/noarch::colorama-0.4.6-pyhd8ed1ab_0
intel-openmp conda-forge/win-64::intel-openmp-2023.2.0-h57928b3_50497
libblas conda-forge/win-64::libblas-3.9.0-20_win64_mkl
libcblas conda-forge/win-64::libcblas-3.9.0-20_win64_mkl
libhwloc conda-forge/win-64::libhwloc-2.9.3-default_haede6df_1009
libiconv conda-forge/win-64::libiconv-1.17-h8ffe710_0
liblapack conda-forge/win-64::liblapack-3.9.0-20_win64_mkl
libxml2 conda-forge/win-64::libxml2-2.11.6-hc3477c8_0
mkl conda-forge/win-64::mkl-2023.2.0-h6a75c08_50497
numpy conda-forge/win-64::numpy-1.26.2-py311h0b4df5a_0
pthreads-win32 conda-forge/win-64::pthreads-win32-2.9.1-hfa6e2cd_3
pydft ifilot/noarch::pydft-0.2.4.1-pyh4f56d60_0
pylebedev ifilot/noarch::pylebedev-1.0.0-pyh1d129d4_0
pyqint ifilot/win-64::pyqint-0.14.0.1-py311hcfd9ee6_0
pytessel ifilot/win-64::pytessel-1.1.0-py311h1d48e73_0
python_abi conda-forge/win-64::python_abi-3.11-4_cp311
scipy conda-forge/win-64::scipy-1.11.4-py311h0b4df5a_0
tbb conda-forge/win-64::tbb-2021.10.0-h91493d7_2
tqdm conda-forge/noarch::tqdm-4.66.1-pyhd8ed1ab_0
Proceed ([y]/n)? y
Downloading and Extracting Packages
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
Finally, you can install the IDE Spyder using:
conda install spyder matplotlib scipy pandas openpyxl mendeleev
This might take a while (the environment needs to resolve all dependencies), but you should see a response similar to the one below:
## Package Plan ##
environment location: C:\Users\iawfi\anaconda3\envs\pydft-env
added / updated specs:
- matplotlib
- openpyxl
- pandas
- scipy
- spyder
The following packages will be downloaded:
package | build
---------------------------|-----------------
alabaster-0.7.13 | pyhd8ed1ab_0 18 KB conda-forge
arrow-1.3.0 | pyhd8ed1ab_0 98 KB conda-forge
astroid-3.0.1 | py311h1ea47a8_0 498 KB conda-forge
asttokens-2.4.1 | pyhd8ed1ab_0 28 KB conda-forge
atomicwrites-1.4.1 | pyhd8ed1ab_0 12 KB conda-forge
attrs-23.1.0 | pyh71513ae_1 54 KB conda-forge
autopep8-2.0.4 | pyhd8ed1ab_0 45 KB conda-forge
babel-2.13.1 | pyhd8ed1ab_0 6.6 MB conda-forge
bcrypt-4.0.1 | py311hc37eb10_1 144 KB conda-forge
beautifulsoup4-4.12.2 | pyha770c72_0 112 KB conda-forge
binaryornot-0.4.4 | py_1 370 KB conda-forge
black-23.10.1 | py311h1ea47a8_0 369 KB conda-forge
bleach-6.1.0 | pyhd8ed1ab_0 128 KB conda-forge
brotli-1.1.0 | hcfcfb64_1 19 KB conda-forge
brotli-bin-1.1.0 | hcfcfb64_1 20 KB conda-forge
brotli-python-1.1.0 | py311h12c1d0e_1 315 KB conda-forge
certifi-2023.11.17 | pyhd8ed1ab_0 155 KB conda-forge
cffi-1.16.0 | py311ha68e1ae_0 290 KB conda-forge
chardet-5.2.0 | py311h1ea47a8_1 278 KB conda-forge
charset-normalizer-3.3.2 | pyhd8ed1ab_0 46 KB conda-forge
click-8.1.7 | win_pyh7428d3b_0 83 KB conda-forge
cloudpickle-3.0.0 | pyhd8ed1ab_0 24 KB conda-forge
comm-0.1.4 | pyhd8ed1ab_0 11 KB conda-forge
contourpy-1.2.0 | py311h005e61a_0 201 KB conda-forge
cookiecutter-2.5.0 | pyhca7485f_0 97 KB conda-forge
cryptography-41.0.5 | py311h28e9c30_0 1.1 MB conda-forge
cycler-0.12.1 | pyhd8ed1ab_0 13 KB conda-forge
debugpy-1.8.0 | py311h12c1d0e_1 3.7 MB conda-forge
decorator-5.1.1 | pyhd8ed1ab_0 12 KB conda-forge
defusedxml-0.7.1 | pyhd8ed1ab_0 23 KB conda-forge
diff-match-patch-20230430 | pyhd8ed1ab_0 40 KB conda-forge
dill-0.3.7 | pyhd8ed1ab_0 86 KB conda-forge
docstring-to-markdown-0.13 | pyhd8ed1ab_0 31 KB conda-forge
docutils-0.20.1 | py311h1ea47a8_2 950 KB conda-forge
entrypoints-0.4 | pyhd8ed1ab_0 9 KB conda-forge
et_xmlfile-1.1.0 | pyhd8ed1ab_0 10 KB conda-forge
exceptiongroup-1.2.0 | pyhd8ed1ab_0 20 KB conda-forge
executing-2.0.1 | pyhd8ed1ab_0 27 KB conda-forge
flake8-6.1.0 | pyhd8ed1ab_0 109 KB conda-forge
fonttools-4.45.1 | py311ha68e1ae_0 2.3 MB conda-forge
freetype-2.12.1 | hdaf720e_2 498 KB conda-forge
gettext-0.21.1 | h5728263_0 5.3 MB conda-forge
glib-2.78.1 | h12be248_1 495 KB conda-forge
glib-tools-2.78.1 | h12be248_1 141 KB conda-forge
gst-plugins-base-1.22.7 | h001b923_0 1.9 MB conda-forge
gstreamer-1.22.7 | hb4038d2_0 1.8 MB conda-forge
icu-72.1 | h63175ca_0 12.6 MB conda-forge
idna-3.5 | pyhd8ed1ab_0 48 KB conda-forge
imagesize-1.4.1 | pyhd8ed1ab_0 10 KB conda-forge
importlib-metadata-6.8.0 | pyha770c72_0 25 KB conda-forge
importlib_metadata-6.8.0 | hd8ed1ab_0 9 KB conda-forge
importlib_resources-6.1.1 | pyhd8ed1ab_0 29 KB conda-forge
inflection-0.5.1 | pyh9f0ad1d_0 9 KB conda-forge
intervaltree-3.1.0 | pyhd8ed1ab_1 27 KB conda-forge
ipykernel-6.26.0 | pyha63f2e9_0 114 KB conda-forge
ipython-8.18.0 | pyh5737063_0 577 KB conda-forge
isort-5.12.0 | pyhd8ed1ab_1 72 KB conda-forge
jaraco.classes-3.3.0 | pyhd8ed1ab_0 11 KB conda-forge
jedi-0.19.1 | pyhd8ed1ab_0 822 KB conda-forge
jellyfish-1.0.3 | py311hc37eb10_0 191 KB conda-forge
jinja2-3.1.2 | pyhd8ed1ab_1 99 KB conda-forge
jsonschema-4.20.0 | pyhd8ed1ab_0 70 KB conda-forge
jsonschema-specifications-2023.11.1| pyhd8ed1ab_0 15 KB conda-forge
jupyter_client-8.6.0 | pyhd8ed1ab_0 103 KB conda-forge
jupyter_core-5.5.0 | py311h1ea47a8_0 108 KB conda-forge
jupyterlab_pygments-0.3.0 | pyhd8ed1ab_0 18 KB conda-forge
keyring-24.3.0 | py311h1ea47a8_0 92 KB conda-forge
kiwisolver-1.4.5 | py311h005e61a_1 55 KB conda-forge
krb5-1.20.1 | heb0366b_0 701 KB conda-forge
lcms2-2.15 | he9d350c_2 486 KB conda-forge
lerc-4.0.0 | h63175ca_0 190 KB conda-forge
libbrotlicommon-1.1.0 | hcfcfb64_1 69 KB conda-forge
libbrotlidec-1.1.0 | hcfcfb64_1 32 KB conda-forge
libbrotlienc-1.1.0 | hcfcfb64_1 241 KB conda-forge
libclang-16.0.6 |default_heb8d277_2 35 KB conda-forge
libclang13-16.0.6 |default_hc80b9e7_2 22.1 MB conda-forge
libdeflate-1.19 | hcfcfb64_0 150 KB conda-forge
libglib-2.78.1 | h16e383f_1 2.5 MB conda-forge
libjpeg-turbo-2.1.5.1 | hcfcfb64_1 672 KB conda-forge
libogg-1.3.4 | h8ffe710_1 34 KB conda-forge
libpng-1.6.39 | h19919ed_0 336 KB conda-forge
libsodium-1.0.18 | h8d14728_1 697 KB conda-forge
libspatialindex-1.9.3 | h39d44d4_4 437 KB conda-forge
libtiff-4.6.0 | h4554b19_1 766 KB conda-forge
libvorbis-1.3.7 | h0e60522_0 267 KB conda-forge
libwebp-1.3.2 | hcfcfb64_1 69 KB conda-forge
libwebp-base-1.3.2 | hcfcfb64_0 263 KB conda-forge
libxcb-1.15 | hcd874cb_0 947 KB conda-forge
m2w64-gcc-libgfortran-5.3.0| 6 342 KB conda-forge
m2w64-gcc-libs-5.3.0 | 7 520 KB conda-forge
m2w64-gcc-libs-core-5.3.0 | 7 214 KB conda-forge
m2w64-gmp-6.1.0 | 2 726 KB conda-forge
m2w64-libwinpthread-git-5.0.0.4634.697f757| 2 31 KB conda-forge
markdown-it-py-3.0.0 | pyhd8ed1ab_0 63 KB conda-forge
markupsafe-2.1.3 | py311ha68e1ae_1 29 KB conda-forge
matplotlib-3.8.2 | py311h1ea47a8_0 9 KB conda-forge
matplotlib-base-3.8.2 | py311h6e989c2_0 7.3 MB conda-forge
matplotlib-inline-0.1.6 | pyhd8ed1ab_0 12 KB conda-forge
mccabe-0.7.0 | pyhd8ed1ab_0 11 KB conda-forge
mdurl-0.1.0 | pyhd8ed1ab_0 13 KB conda-forge
mistune-3.0.2 | pyhd8ed1ab_0 64 KB conda-forge
more-itertools-10.1.0 | pyhd8ed1ab_0 52 KB conda-forge
msys2-conda-epoch-20160418 | 1 3 KB conda-forge
munkres-1.1.4 | pyh9f0ad1d_0 12 KB conda-forge
mypy_extensions-1.0.0 | pyha770c72_0 10 KB conda-forge
nbclient-0.8.0 | pyhd8ed1ab_0 63 KB conda-forge
nbconvert-7.11.0 | pyhd8ed1ab_0 8 KB conda-forge
nbconvert-core-7.11.0 | pyhd8ed1ab_0 183 KB conda-forge
nbconvert-pandoc-7.11.0 | pyhd8ed1ab_0 7 KB conda-forge
nbformat-5.9.2 | pyhd8ed1ab_0 98 KB conda-forge
nest-asyncio-1.5.8 | pyhd8ed1ab_0 11 KB conda-forge
numpydoc-1.5.0 | pyhd8ed1ab_0 46 KB conda-forge
openjpeg-2.5.0 | h3d672ee_3 231 KB conda-forge
openpyxl-3.1.2 | py311ha68e1ae_1 635 KB conda-forge
packaging-23.2 | pyhd8ed1ab_0 48 KB conda-forge
pandas-2.1.3 | py311hf63dbb6_0 13.2 MB conda-forge
pandoc-3.1.3 | h57928b3_0 17.8 MB conda-forge
pandocfilters-1.5.0 | pyhd8ed1ab_0 11 KB conda-forge
paramiko-3.3.1 | pyhd8ed1ab_0 155 KB conda-forge
parso-0.8.3 | pyhd8ed1ab_0 69 KB conda-forge
pathspec-0.11.2 | pyhd8ed1ab_0 38 KB conda-forge
pcre2-10.42 | h17e33f8_0 860 KB conda-forge
pexpect-4.8.0 | pyh1a96a4e_2 48 KB conda-forge
pickleshare-0.7.5 | py_1003 9 KB conda-forge
pillow-10.0.1 | py311hd926f49_1 44.7 MB conda-forge
pkgutil-resolve-name-1.3.10| pyhd8ed1ab_1 11 KB conda-forge
platformdirs-4.0.0 | pyhd8ed1ab_0 19 KB conda-forge
pluggy-1.3.0 | pyhd8ed1ab_0 22 KB conda-forge
ply-3.11 | py_1 44 KB conda-forge
prompt-toolkit-3.0.41 | pyha770c72_0 264 KB conda-forge
prompt_toolkit-3.0.41 | hd8ed1ab_0 7 KB conda-forge
psutil-5.9.5 | py311ha68e1ae_1 504 KB conda-forge
pthread-stubs-0.4 | hcd874cb_1001 6 KB conda-forge
ptyprocess-0.7.0 | pyhd3deb0d_0 16 KB conda-forge
pure_eval-0.2.2 | pyhd8ed1ab_0 14 KB conda-forge
pycodestyle-2.11.1 | pyhd8ed1ab_0 34 KB conda-forge
pycparser-2.21 | pyhd8ed1ab_0 100 KB conda-forge
pydocstyle-6.3.0 | pyhd8ed1ab_0 39 KB conda-forge
pyflakes-3.1.0 | pyhd8ed1ab_0 57 KB conda-forge
pygments-2.17.2 | pyhd8ed1ab_0 840 KB conda-forge
pylint-3.0.2 | pyhd8ed1ab_0 338 KB conda-forge
pylint-venv-3.0.3 | pyhd8ed1ab_0 11 KB conda-forge
pyls-spyder-0.4.0 | pyhd8ed1ab_0 10 KB conda-forge
pynacl-1.5.0 | py311hd53affc_3 1.2 MB conda-forge
pyparsing-3.1.1 | pyhd8ed1ab_0 87 KB conda-forge
pyqt-5.15.9 | py311h125bc19_5 3.7 MB conda-forge
pyqt5-sip-12.12.2 | py311h12c1d0e_5 78 KB conda-forge
pyqtwebengine-5.15.9 | py311h5a77453_5 123 KB conda-forge
pysocks-1.7.1 | pyh0701188_6 19 KB conda-forge
python-dateutil-2.8.2 | pyhd8ed1ab_0 240 KB conda-forge
python-fastjsonschema-2.19.0| pyhd8ed1ab_0 221 KB conda-forge
python-lsp-black-1.3.0 | pyhd8ed1ab_0 12 KB conda-forge
python-lsp-jsonrpc-1.1.2 | pyhd8ed1ab_0 14 KB conda-forge
python-lsp-server-1.9.0 | pyhd8ed1ab_0 7 KB conda-forge
python-lsp-server-base-1.9.0| pyhd8ed1ab_0 60 KB conda-forge
python-slugify-8.0.1 | pyhd8ed1ab_2 15 KB conda-forge
python-tzdata-2023.3 | pyhd8ed1ab_0 140 KB conda-forge
pytoolconfig-1.2.5 | pyhd8ed1ab_0 21 KB conda-forge
pytz-2023.3.post1 | pyhd8ed1ab_0 183 KB conda-forge
pywin32-306 | py311h12c1d0e_2 5.8 MB conda-forge
pywin32-ctypes-0.2.2 | py311h1ea47a8_1 56 KB conda-forge
pyyaml-6.0.1 | py311ha68e1ae_1 171 KB conda-forge
pyzmq-25.1.1 | py311h9250fbb_2 480 KB conda-forge
qdarkstyle-3.2 | pyhd8ed1ab_0 612 KB conda-forge
qstylizer-0.2.2 | pyhd8ed1ab_0 17 KB conda-forge
qt-main-5.15.8 | h2c8576c_12 56.9 MB conda-forge
qt-webengine-5.15.8 | h5b1ea0b_0 62.1 MB conda-forge
qtawesome-1.2.3 | pyhd8ed1ab_0 1.4 MB conda-forge
qtconsole-5.5.1 | pyhd8ed1ab_0 7 KB conda-forge
qtconsole-base-5.5.1 | pyha770c72_0 98 KB conda-forge
qtpy-2.4.1 | pyhd8ed1ab_0 60 KB conda-forge
referencing-0.31.0 | pyhd8ed1ab_0 37 KB conda-forge
requests-2.31.0 | pyhd8ed1ab_0 55 KB conda-forge
rich-13.7.0 | pyhd8ed1ab_0 180 KB conda-forge
rope-1.11.0 | pyhd8ed1ab_1 145 KB conda-forge
rpds-py-0.13.1 | py311hc37eb10_0 178 KB conda-forge
rtree-1.1.0 | py311hcacb13a_0 62 KB conda-forge
sip-6.7.12 | py311h12c1d0e_0 581 KB conda-forge
six-1.16.0 | pyh6c4a22f_0 14 KB conda-forge
snowballstemmer-2.2.0 | pyhd8ed1ab_0 57 KB conda-forge
sortedcontainers-2.4.0 | pyhd8ed1ab_0 26 KB conda-forge
soupsieve-2.5 | pyhd8ed1ab_1 36 KB conda-forge
sphinx-7.2.6 | pyhd8ed1ab_0 1.2 MB conda-forge
sphinxcontrib-applehelp-1.0.7| pyhd8ed1ab_0 29 KB conda-forge
sphinxcontrib-devhelp-1.0.5| pyhd8ed1ab_0 24 KB conda-forge
sphinxcontrib-htmlhelp-2.0.4| pyhd8ed1ab_0 32 KB conda-forge
sphinxcontrib-jsmath-1.0.1 | pyhd8ed1ab_0 10 KB conda-forge
sphinxcontrib-qthelp-1.0.6 | pyhd8ed1ab_0 26 KB conda-forge
sphinxcontrib-serializinghtml-1.1.9| pyhd8ed1ab_0 28 KB conda-forge
spyder-5.5.0 | py311h1ea47a8_3 11.2 MB conda-forge
spyder-kernels-2.5.0 | win_pyh7428d3b_0 80 KB conda-forge
stack_data-0.6.2 | pyhd8ed1ab_0 26 KB conda-forge
text-unidecode-1.3 | pyhd8ed1ab_1 64 KB conda-forge
textdistance-4.5.0 | pyhd8ed1ab_0 28 KB conda-forge
three-merge-0.1.1 | pyh9f0ad1d_0 8 KB conda-forge
tinycss2-1.2.1 | pyhd8ed1ab_0 23 KB conda-forge
toml-0.10.2 | pyhd8ed1ab_0 18 KB conda-forge
tomli-2.0.1 | pyhd8ed1ab_0 16 KB conda-forge
tomlkit-0.12.3 | pyha770c72_0 36 KB conda-forge
tornado-6.3.3 | py311ha68e1ae_1 826 KB conda-forge
traitlets-5.13.0 | pyhd8ed1ab_0 107 KB conda-forge
types-python-dateutil-2.8.19.14| pyhd8ed1ab_0 21 KB conda-forge
typing-extensions-4.8.0 | hd8ed1ab_0 10 KB conda-forge
typing_extensions-4.8.0 | pyha770c72_0 34 KB conda-forge
ujson-5.8.0 | py311h12c1d0e_0 47 KB conda-forge
urllib3-2.1.0 | pyhd8ed1ab_0 83 KB conda-forge
watchdog-3.0.0 | py311h1ea47a8_1 151 KB conda-forge
wcwidth-0.2.12 | pyhd8ed1ab_0 32 KB conda-forge
webencodings-0.5.1 | pyhd8ed1ab_2 15 KB conda-forge
whatthepatch-1.0.5 | pyhd8ed1ab_0 17 KB conda-forge
win_inet_pton-1.1.0 | pyhd8ed1ab_6 8 KB conda-forge
xorg-libxau-1.0.11 | hcd874cb_0 50 KB conda-forge
xorg-libxdmcp-1.1.3 | hcd874cb_0 66 KB conda-forge
yaml-0.2.5 | h8ffe710_2 62 KB conda-forge
yapf-0.40.1 | pyhd8ed1ab_0 172 KB conda-forge
zeromq-4.3.5 | h63175ca_0 4.0 MB conda-forge
zipp-3.17.0 | pyhd8ed1ab_0 19 KB conda-forge
zstd-1.5.5 | h12be248_0 335 KB conda-forge
------------------------------------------------------------
Total: 318.3 MB
The following NEW packages will be INSTALLED:
alabaster conda-forge/noarch::alabaster-0.7.13-pyhd8ed1ab_0
arrow conda-forge/noarch::arrow-1.3.0-pyhd8ed1ab_0
astroid conda-forge/win-64::astroid-3.0.1-py311h1ea47a8_0
asttokens conda-forge/noarch::asttokens-2.4.1-pyhd8ed1ab_0
atomicwrites conda-forge/noarch::atomicwrites-1.4.1-pyhd8ed1ab_0
attrs conda-forge/noarch::attrs-23.1.0-pyh71513ae_1
autopep8 conda-forge/noarch::autopep8-2.0.4-pyhd8ed1ab_0
babel conda-forge/noarch::babel-2.13.1-pyhd8ed1ab_0
bcrypt conda-forge/win-64::bcrypt-4.0.1-py311hc37eb10_1
beautifulsoup4 conda-forge/noarch::beautifulsoup4-4.12.2-pyha770c72_0
binaryornot conda-forge/noarch::binaryornot-0.4.4-py_1
black conda-forge/win-64::black-23.10.1-py311h1ea47a8_0
bleach conda-forge/noarch::bleach-6.1.0-pyhd8ed1ab_0
brotli conda-forge/win-64::brotli-1.1.0-hcfcfb64_1
brotli-bin conda-forge/win-64::brotli-bin-1.1.0-hcfcfb64_1
brotli-python conda-forge/win-64::brotli-python-1.1.0-py311h12c1d0e_1
certifi conda-forge/noarch::certifi-2023.11.17-pyhd8ed1ab_0
cffi conda-forge/win-64::cffi-1.16.0-py311ha68e1ae_0
chardet conda-forge/win-64::chardet-5.2.0-py311h1ea47a8_1
charset-normalizer conda-forge/noarch::charset-normalizer-3.3.2-pyhd8ed1ab_0
click conda-forge/noarch::click-8.1.7-win_pyh7428d3b_0
cloudpickle conda-forge/noarch::cloudpickle-3.0.0-pyhd8ed1ab_0
comm conda-forge/noarch::comm-0.1.4-pyhd8ed1ab_0
contourpy conda-forge/win-64::contourpy-1.2.0-py311h005e61a_0
cookiecutter conda-forge/noarch::cookiecutter-2.5.0-pyhca7485f_0
cryptography conda-forge/win-64::cryptography-41.0.5-py311h28e9c30_0
cycler conda-forge/noarch::cycler-0.12.1-pyhd8ed1ab_0
debugpy conda-forge/win-64::debugpy-1.8.0-py311h12c1d0e_1
decorator conda-forge/noarch::decorator-5.1.1-pyhd8ed1ab_0
defusedxml conda-forge/noarch::defusedxml-0.7.1-pyhd8ed1ab_0
diff-match-patch conda-forge/noarch::diff-match-patch-20230430-pyhd8ed1ab_0
dill conda-forge/noarch::dill-0.3.7-pyhd8ed1ab_0
docstring-to-mark~ conda-forge/noarch::docstring-to-markdown-0.13-pyhd8ed1ab_0
docutils conda-forge/win-64::docutils-0.20.1-py311h1ea47a8_2
entrypoints conda-forge/noarch::entrypoints-0.4-pyhd8ed1ab_0
et_xmlfile conda-forge/noarch::et_xmlfile-1.1.0-pyhd8ed1ab_0
exceptiongroup conda-forge/noarch::exceptiongroup-1.2.0-pyhd8ed1ab_0
executing conda-forge/noarch::executing-2.0.1-pyhd8ed1ab_0
flake8 conda-forge/noarch::flake8-6.1.0-pyhd8ed1ab_0
fonttools conda-forge/win-64::fonttools-4.45.1-py311ha68e1ae_0
freetype conda-forge/win-64::freetype-2.12.1-hdaf720e_2
gettext conda-forge/win-64::gettext-0.21.1-h5728263_0
glib conda-forge/win-64::glib-2.78.1-h12be248_1
glib-tools conda-forge/win-64::glib-tools-2.78.1-h12be248_1
gst-plugins-base conda-forge/win-64::gst-plugins-base-1.22.7-h001b923_0
gstreamer conda-forge/win-64::gstreamer-1.22.7-hb4038d2_0
icu conda-forge/win-64::icu-72.1-h63175ca_0
idna conda-forge/noarch::idna-3.5-pyhd8ed1ab_0
imagesize conda-forge/noarch::imagesize-1.4.1-pyhd8ed1ab_0
importlib-metadata conda-forge/noarch::importlib-metadata-6.8.0-pyha770c72_0
importlib_metadata conda-forge/noarch::importlib_metadata-6.8.0-hd8ed1ab_0
importlib_resourc~ conda-forge/noarch::importlib_resources-6.1.1-pyhd8ed1ab_0
inflection conda-forge/noarch::inflection-0.5.1-pyh9f0ad1d_0
intervaltree conda-forge/noarch::intervaltree-3.1.0-pyhd8ed1ab_1
ipykernel conda-forge/noarch::ipykernel-6.26.0-pyha63f2e9_0
ipython conda-forge/noarch::ipython-8.18.0-pyh5737063_0
isort conda-forge/noarch::isort-5.12.0-pyhd8ed1ab_1
jaraco.classes conda-forge/noarch::jaraco.classes-3.3.0-pyhd8ed1ab_0
jedi conda-forge/noarch::jedi-0.19.1-pyhd8ed1ab_0
jellyfish conda-forge/win-64::jellyfish-1.0.3-py311hc37eb10_0
jinja2 conda-forge/noarch::jinja2-3.1.2-pyhd8ed1ab_1
jsonschema conda-forge/noarch::jsonschema-4.20.0-pyhd8ed1ab_0
jsonschema-specif~ conda-forge/noarch::jsonschema-specifications-2023.11.1-pyhd8ed1ab_0
jupyter_client conda-forge/noarch::jupyter_client-8.6.0-pyhd8ed1ab_0
jupyter_core conda-forge/win-64::jupyter_core-5.5.0-py311h1ea47a8_0
jupyterlab_pygmen~ conda-forge/noarch::jupyterlab_pygments-0.3.0-pyhd8ed1ab_0
keyring conda-forge/win-64::keyring-24.3.0-py311h1ea47a8_0
kiwisolver conda-forge/win-64::kiwisolver-1.4.5-py311h005e61a_1
krb5 conda-forge/win-64::krb5-1.20.1-heb0366b_0
lcms2 conda-forge/win-64::lcms2-2.15-he9d350c_2
lerc conda-forge/win-64::lerc-4.0.0-h63175ca_0
libbrotlicommon conda-forge/win-64::libbrotlicommon-1.1.0-hcfcfb64_1
libbrotlidec conda-forge/win-64::libbrotlidec-1.1.0-hcfcfb64_1
libbrotlienc conda-forge/win-64::libbrotlienc-1.1.0-hcfcfb64_1
libclang conda-forge/win-64::libclang-16.0.6-default_heb8d277_2
libclang13 conda-forge/win-64::libclang13-16.0.6-default_hc80b9e7_2
libdeflate conda-forge/win-64::libdeflate-1.19-hcfcfb64_0
libglib conda-forge/win-64::libglib-2.78.1-h16e383f_1
libjpeg-turbo conda-forge/win-64::libjpeg-turbo-2.1.5.1-hcfcfb64_1
libogg conda-forge/win-64::libogg-1.3.4-h8ffe710_1
libpng conda-forge/win-64::libpng-1.6.39-h19919ed_0
libsodium conda-forge/win-64::libsodium-1.0.18-h8d14728_1
libspatialindex conda-forge/win-64::libspatialindex-1.9.3-h39d44d4_4
libtiff conda-forge/win-64::libtiff-4.6.0-h4554b19_1
libvorbis conda-forge/win-64::libvorbis-1.3.7-h0e60522_0
libwebp conda-forge/win-64::libwebp-1.3.2-hcfcfb64_1
libwebp-base conda-forge/win-64::libwebp-base-1.3.2-hcfcfb64_0
libxcb conda-forge/win-64::libxcb-1.15-hcd874cb_0
m2w64-gcc-libgfor~ conda-forge/win-64::m2w64-gcc-libgfortran-5.3.0-6
m2w64-gcc-libs conda-forge/win-64::m2w64-gcc-libs-5.3.0-7
m2w64-gcc-libs-co~ conda-forge/win-64::m2w64-gcc-libs-core-5.3.0-7
m2w64-gmp conda-forge/win-64::m2w64-gmp-6.1.0-2
m2w64-libwinpthre~ conda-forge/win-64::m2w64-libwinpthread-git-5.0.0.4634.697f757-2
markdown-it-py conda-forge/noarch::markdown-it-py-3.0.0-pyhd8ed1ab_0
markupsafe conda-forge/win-64::markupsafe-2.1.3-py311ha68e1ae_1
matplotlib conda-forge/win-64::matplotlib-3.8.2-py311h1ea47a8_0
matplotlib-base conda-forge/win-64::matplotlib-base-3.8.2-py311h6e989c2_0
matplotlib-inline conda-forge/noarch::matplotlib-inline-0.1.6-pyhd8ed1ab_0
mccabe conda-forge/noarch::mccabe-0.7.0-pyhd8ed1ab_0
mdurl conda-forge/noarch::mdurl-0.1.0-pyhd8ed1ab_0
mistune conda-forge/noarch::mistune-3.0.2-pyhd8ed1ab_0
more-itertools conda-forge/noarch::more-itertools-10.1.0-pyhd8ed1ab_0
msys2-conda-epoch conda-forge/win-64::msys2-conda-epoch-20160418-1
munkres conda-forge/noarch::munkres-1.1.4-pyh9f0ad1d_0
mypy_extensions conda-forge/noarch::mypy_extensions-1.0.0-pyha770c72_0
nbclient conda-forge/noarch::nbclient-0.8.0-pyhd8ed1ab_0
nbconvert conda-forge/noarch::nbconvert-7.11.0-pyhd8ed1ab_0
nbconvert-core conda-forge/noarch::nbconvert-core-7.11.0-pyhd8ed1ab_0
nbconvert-pandoc conda-forge/noarch::nbconvert-pandoc-7.11.0-pyhd8ed1ab_0
nbformat conda-forge/noarch::nbformat-5.9.2-pyhd8ed1ab_0
nest-asyncio conda-forge/noarch::nest-asyncio-1.5.8-pyhd8ed1ab_0
numpydoc conda-forge/noarch::numpydoc-1.5.0-pyhd8ed1ab_0
openjpeg conda-forge/win-64::openjpeg-2.5.0-h3d672ee_3
openpyxl conda-forge/win-64::openpyxl-3.1.2-py311ha68e1ae_1
packaging conda-forge/noarch::packaging-23.2-pyhd8ed1ab_0
pandas conda-forge/win-64::pandas-2.1.3-py311hf63dbb6_0
pandoc conda-forge/win-64::pandoc-3.1.3-h57928b3_0
pandocfilters conda-forge/noarch::pandocfilters-1.5.0-pyhd8ed1ab_0
paramiko conda-forge/noarch::paramiko-3.3.1-pyhd8ed1ab_0
parso conda-forge/noarch::parso-0.8.3-pyhd8ed1ab_0
pathspec conda-forge/noarch::pathspec-0.11.2-pyhd8ed1ab_0
pcre2 conda-forge/win-64::pcre2-10.42-h17e33f8_0
pexpect conda-forge/noarch::pexpect-4.8.0-pyh1a96a4e_2
pickleshare conda-forge/noarch::pickleshare-0.7.5-py_1003
pillow conda-forge/win-64::pillow-10.0.1-py311hd926f49_1
pkgutil-resolve-n~ conda-forge/noarch::pkgutil-resolve-name-1.3.10-pyhd8ed1ab_1
platformdirs conda-forge/noarch::platformdirs-4.0.0-pyhd8ed1ab_0
pluggy conda-forge/noarch::pluggy-1.3.0-pyhd8ed1ab_0
ply conda-forge/noarch::ply-3.11-py_1
prompt-toolkit conda-forge/noarch::prompt-toolkit-3.0.41-pyha770c72_0
prompt_toolkit conda-forge/noarch::prompt_toolkit-3.0.41-hd8ed1ab_0
psutil conda-forge/win-64::psutil-5.9.5-py311ha68e1ae_1
pthread-stubs conda-forge/win-64::pthread-stubs-0.4-hcd874cb_1001
ptyprocess conda-forge/noarch::ptyprocess-0.7.0-pyhd3deb0d_0
pure_eval conda-forge/noarch::pure_eval-0.2.2-pyhd8ed1ab_0
pycodestyle conda-forge/noarch::pycodestyle-2.11.1-pyhd8ed1ab_0
pycparser conda-forge/noarch::pycparser-2.21-pyhd8ed1ab_0
pydocstyle conda-forge/noarch::pydocstyle-6.3.0-pyhd8ed1ab_0
pyflakes conda-forge/noarch::pyflakes-3.1.0-pyhd8ed1ab_0
pygments conda-forge/noarch::pygments-2.17.2-pyhd8ed1ab_0
pylint conda-forge/noarch::pylint-3.0.2-pyhd8ed1ab_0
pylint-venv conda-forge/noarch::pylint-venv-3.0.3-pyhd8ed1ab_0
pyls-spyder conda-forge/noarch::pyls-spyder-0.4.0-pyhd8ed1ab_0
pynacl conda-forge/win-64::pynacl-1.5.0-py311hd53affc_3
pyparsing conda-forge/noarch::pyparsing-3.1.1-pyhd8ed1ab_0
pyqt conda-forge/win-64::pyqt-5.15.9-py311h125bc19_5
pyqt5-sip conda-forge/win-64::pyqt5-sip-12.12.2-py311h12c1d0e_5
pyqtwebengine conda-forge/win-64::pyqtwebengine-5.15.9-py311h5a77453_5
pysocks conda-forge/noarch::pysocks-1.7.1-pyh0701188_6
python-dateutil conda-forge/noarch::python-dateutil-2.8.2-pyhd8ed1ab_0
python-fastjsonsc~ conda-forge/noarch::python-fastjsonschema-2.19.0-pyhd8ed1ab_0
python-lsp-black conda-forge/noarch::python-lsp-black-1.3.0-pyhd8ed1ab_0
python-lsp-jsonrpc conda-forge/noarch::python-lsp-jsonrpc-1.1.2-pyhd8ed1ab_0
python-lsp-server conda-forge/noarch::python-lsp-server-1.9.0-pyhd8ed1ab_0
python-lsp-server~ conda-forge/noarch::python-lsp-server-base-1.9.0-pyhd8ed1ab_0
python-slugify conda-forge/noarch::python-slugify-8.0.1-pyhd8ed1ab_2
python-tzdata conda-forge/noarch::python-tzdata-2023.3-pyhd8ed1ab_0
pytoolconfig conda-forge/noarch::pytoolconfig-1.2.5-pyhd8ed1ab_0
pytz conda-forge/noarch::pytz-2023.3.post1-pyhd8ed1ab_0
pywin32 conda-forge/win-64::pywin32-306-py311h12c1d0e_2
pywin32-ctypes conda-forge/win-64::pywin32-ctypes-0.2.2-py311h1ea47a8_1
pyyaml conda-forge/win-64::pyyaml-6.0.1-py311ha68e1ae_1
pyzmq conda-forge/win-64::pyzmq-25.1.1-py311h9250fbb_2
qdarkstyle conda-forge/noarch::qdarkstyle-3.2-pyhd8ed1ab_0
qstylizer conda-forge/noarch::qstylizer-0.2.2-pyhd8ed1ab_0
qt-main conda-forge/win-64::qt-main-5.15.8-h2c8576c_12
qt-webengine conda-forge/win-64::qt-webengine-5.15.8-h5b1ea0b_0
qtawesome conda-forge/noarch::qtawesome-1.2.3-pyhd8ed1ab_0
qtconsole conda-forge/noarch::qtconsole-5.5.1-pyhd8ed1ab_0
qtconsole-base conda-forge/noarch::qtconsole-base-5.5.1-pyha770c72_0
qtpy conda-forge/noarch::qtpy-2.4.1-pyhd8ed1ab_0
referencing conda-forge/noarch::referencing-0.31.0-pyhd8ed1ab_0
requests conda-forge/noarch::requests-2.31.0-pyhd8ed1ab_0
rich conda-forge/noarch::rich-13.7.0-pyhd8ed1ab_0
rope conda-forge/noarch::rope-1.11.0-pyhd8ed1ab_1
rpds-py conda-forge/win-64::rpds-py-0.13.1-py311hc37eb10_0
rtree conda-forge/win-64::rtree-1.1.0-py311hcacb13a_0
sip conda-forge/win-64::sip-6.7.12-py311h12c1d0e_0
six conda-forge/noarch::six-1.16.0-pyh6c4a22f_0
snowballstemmer conda-forge/noarch::snowballstemmer-2.2.0-pyhd8ed1ab_0
sortedcontainers conda-forge/noarch::sortedcontainers-2.4.0-pyhd8ed1ab_0
soupsieve conda-forge/noarch::soupsieve-2.5-pyhd8ed1ab_1
sphinx conda-forge/noarch::sphinx-7.2.6-pyhd8ed1ab_0
sphinxcontrib-app~ conda-forge/noarch::sphinxcontrib-applehelp-1.0.7-pyhd8ed1ab_0
sphinxcontrib-dev~ conda-forge/noarch::sphinxcontrib-devhelp-1.0.5-pyhd8ed1ab_0
sphinxcontrib-htm~ conda-forge/noarch::sphinxcontrib-htmlhelp-2.0.4-pyhd8ed1ab_0
sphinxcontrib-jsm~ conda-forge/noarch::sphinxcontrib-jsmath-1.0.1-pyhd8ed1ab_0
sphinxcontrib-qth~ conda-forge/noarch::sphinxcontrib-qthelp-1.0.6-pyhd8ed1ab_0
sphinxcontrib-ser~ conda-forge/noarch::sphinxcontrib-serializinghtml-1.1.9-pyhd8ed1ab_0
spyder conda-forge/win-64::spyder-5.5.0-py311h1ea47a8_3
spyder-kernels conda-forge/noarch::spyder-kernels-2.5.0-win_pyh7428d3b_0
stack_data conda-forge/noarch::stack_data-0.6.2-pyhd8ed1ab_0
text-unidecode conda-forge/noarch::text-unidecode-1.3-pyhd8ed1ab_1
textdistance conda-forge/noarch::textdistance-4.5.0-pyhd8ed1ab_0
three-merge conda-forge/noarch::three-merge-0.1.1-pyh9f0ad1d_0
tinycss2 conda-forge/noarch::tinycss2-1.2.1-pyhd8ed1ab_0
toml conda-forge/noarch::toml-0.10.2-pyhd8ed1ab_0
tomli conda-forge/noarch::tomli-2.0.1-pyhd8ed1ab_0
tomlkit conda-forge/noarch::tomlkit-0.12.3-pyha770c72_0
tornado conda-forge/win-64::tornado-6.3.3-py311ha68e1ae_1
traitlets conda-forge/noarch::traitlets-5.13.0-pyhd8ed1ab_0
types-python-date~ conda-forge/noarch::types-python-dateutil-2.8.19.14-pyhd8ed1ab_0
typing-extensions conda-forge/noarch::typing-extensions-4.8.0-hd8ed1ab_0
typing_extensions conda-forge/noarch::typing_extensions-4.8.0-pyha770c72_0
ujson conda-forge/win-64::ujson-5.8.0-py311h12c1d0e_0
urllib3 conda-forge/noarch::urllib3-2.1.0-pyhd8ed1ab_0
watchdog conda-forge/win-64::watchdog-3.0.0-py311h1ea47a8_1
wcwidth conda-forge/noarch::wcwidth-0.2.12-pyhd8ed1ab_0
webencodings conda-forge/noarch::webencodings-0.5.1-pyhd8ed1ab_2
whatthepatch conda-forge/noarch::whatthepatch-1.0.5-pyhd8ed1ab_0
win_inet_pton conda-forge/noarch::win_inet_pton-1.1.0-pyhd8ed1ab_6
xorg-libxau conda-forge/win-64::xorg-libxau-1.0.11-hcd874cb_0
xorg-libxdmcp conda-forge/win-64::xorg-libxdmcp-1.1.3-hcd874cb_0
yaml conda-forge/win-64::yaml-0.2.5-h8ffe710_2
yapf conda-forge/noarch::yapf-0.40.1-pyhd8ed1ab_0
zeromq conda-forge/win-64::zeromq-4.3.5-h63175ca_0
zipp conda-forge/noarch::zipp-3.17.0-pyhd8ed1ab_0
zstd conda-forge/win-64::zstd-1.5.5-h12be248_0
Proceed ([y]/n)? y
Downloading and Extracting Packages
Preparing transaction: done
Verifying transaction: done
Executing transaction: done
Note
When you open the Spyder IDE, make sure you select the right one. If you have multiple installations of Spyder, the specific environment of Spyder will be mentioned between parentheses.
You can only open one Spyder window at the same time. Please make sure you have closed all other Spyder windows (specifically those corresponding to a different environment) before opening
Spyder (pydft-env).After installing PyDFT into its own environment, please revisit the “Simple calculation” section on this page and check that your installation is working.