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qcscine / chemoton

https://scine.ethz.ch
BSD 3-Clause "New" or "Revised" License
37 stars 4 forks source link

pip install fails with Python 3.9 or 3.10 #1

Closed awvwgk closed 9 months ago

awvwgk commented 2 years ago

Trying to pip install chemoton from PyPI currently fails with

❯ pip install scine_chemoton
Collecting scine_chemoton
  Downloading scine_chemoton-2.0.0.tar.gz (201 kB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 201.2/201.2 kB 6.0 MB/s eta 0:00:00
  Preparing metadata (setup.py) ... done
Requirement already satisfied: numpy in /opt/conda/envs/scine/lib/python3.10/site-packages (from scine_chemoton) (1.23.0)
ERROR: Could not find a version that satisfies the requirement scine_database (from scine-chemoton) (from versions: none)
ERROR: No matching distribution found for scine_database
weymutht commented 2 years ago

Depending on the environment you are working with, you might have to update your version of pip:

pip install -U pip
awvwgk commented 2 years ago

I'm using pip 22.1.2, this should be close to latest.

❯ mamba list
# packages in environment at /home/abt-grimme/opt/conda/envs/scine:
#
# Name                    Version                   Build  Channel
_libgcc_mutex             0.1                 conda_forge    conda-forge
_openmp_mutex             4.5                  2_kmp_llvm    conda-forge
abseil-cpp                20211102.0           h27087fc_1    conda-forge
argparse                  1.4.0                    pypi_0    pypi
boost-cpp                 1.74.0               h75c5d50_8    conda-forge
bzip2                     1.0.8                h7f98852_4    conda-forge
c-ares                    1.18.1               h7f98852_0    conda-forge
ca-certificates           2022.6.15            ha878542_0    conda-forge
cyrus-sasl                2.1.27               h7604b24_5    conda-forge
docutils                  0.19            py310hff52083_0    conda-forge
eigen                     3.4.0                h4bd325d_0    conda-forge
gitdb                     4.0.9              pyhd8ed1ab_0    conda-forge
gitpython                 3.1.27             pyhd8ed1ab_0    conda-forge
icu                       70.1                 h27087fc_0    conda-forge
keyutils                  1.6.1                h166bdaf_0    conda-forge
krb5                      1.19.3               h08a2579_0    conda-forge
ld_impl_linux-64          2.36.1               hea4e1c9_2    conda-forge
libblas                   3.9.0           15_linux64_openblas    conda-forge
libbson                   1.21.2               h27087fc_0    conda-forge
libcblas                  3.9.0           15_linux64_openblas    conda-forge
libcurl                   7.83.1               h2283fc2_0    conda-forge
libedit                   3.1.20191231         he28a2e2_2    conda-forge
libev                     4.33                 h516909a_1    conda-forge
libffi                    3.4.2                h7f98852_5    conda-forge
libgcc-ng                 12.1.0              h8d9b700_16    conda-forge
libgfortran-ng            12.1.0              h69a702a_16    conda-forge
libgfortran5              12.1.0              hdcd56e2_16    conda-forge
libgomp                   12.1.0              h8d9b700_16    conda-forge
liblapack                 3.9.0           15_linux64_openblas    conda-forge
libmongoc                 1.21.2               h0506597_0    conda-forge
libmongocxx               3.6.7                h6e2fe03_0    conda-forge
libnghttp2                1.47.0               he49606f_0    conda-forge
libnsl                    2.0.0                h7f98852_0    conda-forge
libntlm                   1.4               h7f98852_1002    conda-forge
libopenblas               0.3.20          pthreads_h78a6416_0    conda-forge
libssh2                   1.10.0               ha35d2d1_2    conda-forge
libstdcxx-ng              12.1.0              ha89aaad_16    conda-forge
libuuid                   2.32.1            h7f98852_1000    conda-forge
libzlib                   1.2.12               h166bdaf_1    conda-forge
llvm-openmp               14.0.4               he0ac6c6_0    conda-forge
lockfile                  0.12.2                   pypi_0    pypi
lz4-c                     1.9.3                h9c3ff4c_1    conda-forge
mctc-lib                  0.3.0                hc3ea6d6_0    conda-forge
mkl                       2022.1.0           h84fe81f_915    conda-forge
mongodb                   5.1.1                h0e13805_3    conda-forge
nauty                     2.7.2                h7f98852_0    conda-forge
ncurses                   6.3                  h27087fc_1    conda-forge
nlohmann_json             3.10.5               h27087fc_1    conda-forge
numpy                     1.23.0          py310h53a5b5f_0    conda-forge
openssl                   3.0.5                h166bdaf_0    conda-forge
pcre                      8.45                 h9c3ff4c_0    conda-forge
pip                       22.1.2             pyhd8ed1ab_0    conda-forge
psutil                    5.9.1           py310h5764c6d_0    conda-forge
python                    3.10.5          ha86cf86_0_cpython    conda-forge
python-daemon             2.3.0                    pypi_0    pypi
python_abi                3.10                    2_cp310    conda-forge
pyyaml                    6.0             py310h5764c6d_4    conda-forge
readline                  8.1.2                h0f457ee_0    conda-forge
ringdecomposerlib         1.1.3                h166bdaf_1    conda-forge
scine-core                4.0.1                h6e2fe03_0    conda-forge
scine-puffin              1.0.0                    pypi_0    pypi
scine-readuct             4.0.0                he3004b7_0    conda-forge
scine-sparrow             3.0.1                he3004b7_1    conda-forge
scine-utilsos             5.0.0                h99171d1_0    conda-forge
scine-xtb                 1.0.1                h886c582_1    conda-forge
scipy                     1.8.1           py310h7612f91_0    conda-forge
setproctitle              1.2.3                    pypi_0    pypi
setuptools                63.1.0          py310hff52083_0    conda-forge
smmap                     3.0.5              pyh44b312d_0    conda-forge
snappy                    1.1.9                hbd366e4_1    conda-forge
sqlite                    3.39.0               h4ff8645_0    conda-forge
tbb                       2021.5.0             h924138e_1    conda-forge
tk                        8.6.12               h27826a3_0    conda-forge
typing_extensions         4.3.0              pyha770c72_0    conda-forge
tzdata                    2022a                h191b570_0    conda-forge
wheel                     0.37.1             pyhd8ed1ab_0    conda-forge
xtb                       6.5.0                h9d67668_0    conda-forge
xz                        5.2.5                h516909a_1    conda-forge
yaml                      0.2.5                h7f98852_2    conda-forge
yaml-cpp                  0.7.0                h27087fc_1    conda-forge
zlib                      1.2.12               h166bdaf_1    conda-forge
zstd                      1.5.2                h8a70e8d_2    conda-forge
weymutht commented 2 years ago

I see only now that you work with Python 3.9 or 3.10. We don't provide packages for these versions on PyPI. However, you can create them yourself from the sources.

awvwgk commented 2 years ago

You could still provide an sdist for those versions to allow building from source via pip.

weymutht commented 2 years ago

We might do that in the future, but right now, it doesn't have a particularly high priority for us, as rebuilding directly from the sources provided here is usually straightforward.

sphuber commented 1 year ago

I am pretty sure that the failure is because it cannot find a distribution for scine-database for Python 3.9 and up. There are only built packages for Python 3.8 and below on PyPI: https://pypi.org/project/scine-database/#files So it is not the lack of a distribution for scine-chemoton that is the problem here. For this package, PyPI actually only provides the source distribution https://pypi.org/project/scine-chemoton/#files

That being said, it would be really useful to have builds for Python 3.9 and up for scine-database. These versions of Python have been out for a long time and are widespread. Now it is quite a bit of effort to try and install chemoton through pip.

weymutht commented 9 months ago

For Chemoton 3.1.0 and all necessary SCINE dependencies, we provide now wheels for Python 3.9 and Python 3.10 on PyPI. Therefore, I take the liberty of closing this issue.