pyiron / pyiron_contrib

User developments to extend and modify core pyiron functionality
https://pyiron.org
BSD 3-Clause "New" or "Revised" License
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Scipy dropped 3.8 #783

Closed liamhuber closed 1 year ago

liamhuber commented 1 year ago

The latest version of scipy drops support for python 3.8 and the dependabot PR is consequently failing: #780.

I did a quick grep, and we're using scipy in:

Personally I am looking forward to dropping 3.8, but it does have quite a while left before it gets officially deprecated by python. However, scipy is a pretty key library in our line of work, so if they are giving up support this may push us to abandon 3.8 earlier than planned...

Thoughts?

liamhuber commented 1 year ago

Note: To fix this issue here, we just need to merge actions #46. A super easy fix! However, this should only be done if we are deciding to drop 3.8 support -- I would be very uncomfortable "supporting" 3.8 but not testing it.

jan-janssen commented 1 year ago

@niklassiemer and @mbruns91 Is the conda environment at MPIE updated to a more recent Python version? Or are you still using Python 3.8 ? I am fine with removing python 3.8 as soon as we have all our major computer clusters / customers updated. To me python 3.10 currently seems to be the best choice.

liamhuber commented 1 year ago

To me python 3.10 currently seems to be the best choice.

👍 👍

No objection. In case you want to push as far ahead as possible, I've been running 3.11 for quite some time now and have had zero problems with it (although what I do is probably narrower in scope than the totality of CMTI work).

jan-janssen commented 1 year ago

No objection. In case you want to push as far ahead as possible, I've been running 3.11 for quite some time now and have had zero problems with it (although what I do is probably narrower in scope than the totality of CMTI work).

I had trouble with PyTorch on 3.11 so my work machines continue to run 3.10.

mbruns91 commented 1 year ago

Sorry, I've been on vacation and had no opportunity to reply earlier. conda @ cmti is running python 3.8.15. I don't see a certain reason why we shouldn't upgrade to 3.10 or 3.11. Since there might be compatibility issues for arbitrary packages and I prefer being on the save side, I'd go for 3.10 as @jan-janssen suggested. I remember that @niklassiemer had some concerns regarding this upgrade in general but I cannot recall what it was.

Having a quick look, mamba threw this at me:

$ mamba install python=3.10

                  __    __    __    __
                 /  \  /  \  /  \  /  \
                /    \/    \/    \/    \
███████████████/  /██/  /██/  /██/  /████████████████████████
              /  / \   / \   / \   / \  \____
             /  /   \_/   \_/   \_/   \    o \__,
            / _/                       \_____/  `
            |/
        ███╗   ███╗ █████╗ ███╗   ███╗██████╗  █████╗
        ████╗ ████║██╔══██╗████╗ ████║██╔══██╗██╔══██╗
        ██╔████╔██║███████║██╔████╔██║██████╔╝███████║
        ██║╚██╔╝██║██╔══██║██║╚██╔╝██║██╔══██╗██╔══██║
        ██║ ╚═╝ ██║██║  ██║██║ ╚═╝ ██║██████╔╝██║  ██║
        ╚═╝     ╚═╝╚═╝  ╚═╝╚═╝     ╚═╝╚═════╝ ╚═╝  ╚═╝

        mamba (1.1.0) supported by @QuantStack

        GitHub:  https://github.com/mamba-org/mamba
        Twitter: https://twitter.com/QuantStack

█████████████████████████████████████████████████████████████

Looking for: ['python=3.10']

pkgs/main/noarch                                   851.6kB @   2.5MB/s  0.3s
pkgs/r/linux-64                                      1.4MB @   3.2MB/s  0.5s
intel/noarch                                        17.2kB @  27.1kB/s  0.3s
pkgs/r/noarch                                        1.3MB @   1.3MB/s  0.3s
intel/linux-64                                     561.0kB @ 506.9kB/s  0.7s
pkgs/main/linux-64                                   5.9MB @   4.5MB/s  1.4s
conda-forge/noarch                                  13.4MB @   4.0MB/s  3.4s
conda-forge/linux-64                                33.2MB @   4.6MB/s  7.6s

Pinned packages:
  - libblas * *mkl
  - blas * *mkl
  - openmpi 4.1.4 ha1ae619_100
  - jupyterhub 2.3.1.*

Transaction

  Prefix: /u/system/SLES12/soft/pyiron/dev/anaconda3/

  Updating specs:

   - python=3.10
   - ca-certificates
   - certifi
   - openssl

  Package                                   Version  Build                     Channel                   Size
───────────────────────────────────────────────────────────────────────────────────────────────────────────────
  Install:
───────────────────────────────────────────────────────────────────────────────────────────────────────────────

  + libxc-c                                   6.2.2  cpu_h1b64f48_0            conda-forge/linux-64      52MB

  Change:
───────────────────────────────────────────────────────────────────────────────────────────────────────────────

  - _ipyw_jlab_nb_ext_conf                    0.1.0  py38h06a4308_1            pkgs/main                     
  + _ipyw_jlab_nb_ext_conf                    0.1.0  py310h06a4308_1           pkgs/main/linux-64         5kB
  - anaconda-clean                            1.1.1  py38h06a4308_0            pkgs/main                     
  + anaconda-clean                            1.1.1  pyhd8ed1ab_0              conda-forge/noarch         9kB
  - apscheduler                              3.10.1  py38h578d9bd_0            conda-forge                   
  + apscheduler                              3.10.1  py310hff52083_1           conda-forge/linux-64      92kB
  - argon2-cffi-bindings                     21.2.0  py38h0a891b7_3            conda-forge                   
  + argon2-cffi-bindings                     21.2.0  py310h5764c6d_3           conda-forge/linux-64      35kB
  - astroid                                  2.15.6  py38h578d9bd_0            conda-forge                   
  + astroid                                  2.15.6  py310hff52083_0           conda-forge/linux-64     398kB
  - attrdict                                  2.0.1  pyhd8ed1ab_1              conda-forge                   
  + attrdict                                  2.0.1  py_0                      conda-forge/noarch        11kB
  - backports.zoneinfo                        0.2.1  py38h0a891b7_7            conda-forge                   
  + backports.zoneinfo                        0.2.1  py310hff52083_7           conda-forge/linux-64       5kB
  - bcrypt                                    3.2.2  py38h0a891b7_1            conda-forge                   
  + bcrypt                                    3.2.2  py310h5764c6d_1           conda-forge/linux-64      46kB
  - biopython                                  1.81  py38h1de0b5d_0            conda-forge                   
  + biopython                                  1.81  py310h1fa729e_0           conda-forge/linux-64       3MB
  - bitarray                                  2.7.6  py38h01eb140_0            conda-forge                   
  + bitarray                                  2.7.6  py310h2372a71_0           conda-forge/linux-64     179kB
  - black                                    23.7.0  py38h578d9bd_1            conda-forge                   
  + black                                    23.7.0  py310hff52083_1           conda-forge/linux-64     272kB
  - boost                                    1.74.0  py38h2b96118_5            conda-forge                   
  + boost                                    1.74.0  py310h7c3ba0c_5           conda-forge/linux-64     384kB
  - bottleneck                                1.3.7  py38h7e4f40d_0            conda-forge                   
  + bottleneck                                1.3.7  py310h0a54255_0           conda-forge/linux-64     123kB
  - brotlipy                                  0.7.0  py38h0a891b7_1005         conda-forge                   
  + brotlipy                                  0.7.0  py310h5764c6d_1005        conda-forge/linux-64     351kB
  - cffi                                     1.15.1  py38h4a40e3a_3            conda-forge                   
  + cffi                                     1.15.1  py310h255011f_3           conda-forge/linux-64     237kB
  - cftime                                    1.6.2  py38h26c90d9_1            conda-forge                   
  + cftime                                    1.6.2  py310hde88566_1           conda-forge/linux-64     246kB
  - chardet                                   5.1.0  py38h578d9bd_0            conda-forge                   
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  - cmarkgfm                                  0.8.0  py38h0a891b7_2            conda-forge                   
  + cmarkgfm                                  0.8.0  py310h5764c6d_2           conda-forge/linux-64     156kB
  - conda-build                              3.25.0  py38h578d9bd_0            conda-forge                   
  + conda-build                              3.25.0  py310hff52083_0           conda-forge/linux-64     593kB
  - conda-verify                              3.1.1  py38h578d9bd_1006         conda-forge                   
  + conda-verify                              3.1.1  py310hff52083_1006        conda-forge/linux-64      34kB
  - contourpy                                 1.1.0  py38h7f3f72f_0            conda-forge                   
  + contourpy                                 1.1.0  py310hd41b1e2_0           conda-forge/linux-64     221kB
  - coverage                                  7.2.7  py38h01eb140_0            conda-forge                   
  + coverage                                  7.2.7  py310h2372a71_0           conda-forge/linux-64     281kB
  - cryptography                             39.0.0  py38h1724139_0            conda-forge                   
  + cryptography                             39.0.0  py310h65dfdc0_0           conda-forge/linux-64       1MB
  - cyipopt                                   1.2.0  py38hafa0152_2            conda-forge                   
  + cyipopt                                   1.2.0  py310h26ed973_2           conda-forge/linux-64     133kB
  - damask                                  3.0.0a7  py38h375c83e_1            conda-forge                   
  + damask                                  3.0.0a7  py310hce2d2e0_1           conda-forge/linux-64      17kB
  - dask                                   2022.6.1  pyhd8ed1ab_0              conda-forge                   
  + dask                                   2022.6.1  pyhd8ed1ab_0              conda-forge/noarch         5kB
  - debugpy                                   1.6.7  py38h8dc9893_0            conda-forge                   
  + debugpy                                   1.6.7  py310heca2aa9_0           conda-forge/linux-64       2MB
  - distributed                            2022.6.1  pyhd8ed1ab_0              conda-forge                   
  + distributed                            2022.6.1  pyhd8ed1ab_0              conda-forge/noarch       749kB
  - docutils                                 0.20.1  py38h578d9bd_0            conda-forge                   
  + docutils                                 0.20.1  py310hff52083_0           conda-forge/linux-64     721kB
  - fastcache                                 1.1.0  py38h0a891b7_5            conda-forge                   
  + fastcache                                 1.1.0  py310h5764c6d_5           conda-forge/linux-64      32kB
  - frozendict                                2.3.8  py38h01eb140_0            conda-forge                   
  + frozendict                                2.3.8  py310h2372a71_0           conda-forge/linux-64      47kB
  - frozenlist                                1.4.0  py38h01eb140_0            conda-forge                   
  + frozenlist                                1.4.0  py310h2372a71_0           conda-forge/linux-64      54kB
  - gensim                                    4.3.1  py38hf403d1e_1            conda-forge                   
  + gensim                                    4.3.1  py310h9b08913_1           conda-forge/linux-64      21MB
  - gevent                                  21.12.0  py38h0a891b7_1            conda-forge                   
  + gevent                                  21.12.0  py310h5764c6d_1           conda-forge/linux-64       2MB
  - gmpy2                                     2.1.2  py38h793c122_1            conda-forge                   
  + gmpy2                                     2.1.2  py310h3ec546c_1           conda-forge/linux-64     220kB
  - google-crc32c                             1.1.2  py38h57c428a_4            conda-forge                   
  + google-crc32c                             1.1.2  py310he8fe98e_4           conda-forge/linux-64      25kB
  - gpy                                      1.10.0  py38h71d37f0_3            conda-forge                   
  + gpy                                      1.10.0  py310hde88566_3           conda-forge/linux-64       2MB
  - greenlet                            1.1.3.post0  py38hfa26641_0            conda-forge                   
  + greenlet                            1.1.3.post0  py310hd8f1fbe_0           conda-forge/linux-64      94kB
  - grpcio                                   1.42.0  py38hdd6454d_0            conda-forge                   
  + grpcio                                   1.42.0  py310h94ab34a_0           conda-forge/linux-64      45MB
  - h5py                                      3.8.0  nompi_py38hd5fa8ee_100    conda-forge                   
  + h5py                                      3.8.0  nompi_py310h0311031_100   conda-forge/linux-64       1MB
  - icet                                        2.2  py38hfa26641_1            conda-forge                   
  + icet                                        2.2  py310hd8f1fbe_1           conda-forge/linux-64     480kB
  - imagecodecs                           2022.9.26  py38hf74bd01_4            conda-forge                   
  + imagecodecs                           2022.9.26  py310h543e91f_4           conda-forge/linux-64       2MB
  - jupyter                                   1.0.0  py38h578d9bd_8            conda-forge                   
  + jupyter                                   1.0.0  py310hff52083_8           conda-forge/linux-64       8kB
  - jupyter_highlight_selected_word           0.2.0  py38h578d9bd_1005         conda-forge                   
  + jupyter_highlight_selected_word           0.2.0  py310hff52083_1005        conda-forge/linux-64      15kB
  - keyring                                  24.2.0  py38h578d9bd_0            conda-forge                   
  + keyring                                  24.2.0  py310hff52083_0           conda-forge/linux-64      63kB
  - kiwisolver                                1.4.4  py38h43d8883_1            conda-forge                   
  + kiwisolver                                1.4.4  py310hbf28c38_1           conda-forge/linux-64      77kB
  - lammps                               2022.06.23  py38h3b3622b_openmpi_5    conda-forge                   
  + lammps                               2022.06.23  py310ha1e3a4d_openmpi_5   conda-forge/linux-64      24MB
  - lazy-object-proxy                         1.9.0  py38h1de0b5d_0            conda-forge                   
  + lazy-object-proxy                         1.9.0  py310h1fa729e_0           conda-forge/linux-64      34kB
  - llvmlite                                 0.40.1  py38h94a1851_0            conda-forge                   
  + llvmlite                                 0.40.1  py310h1b8f574_0           conda-forge/linux-64       3MB
  - loguru                                    0.7.0  py38h578d9bd_0            conda-forge                   
  + loguru                                    0.7.0  py310hff52083_0           conda-forge/linux-64      94kB
  - lxml                                      4.8.0  py38h0a891b7_3            conda-forge                   
  + lxml                                      4.8.0  py310h5764c6d_3           conda-forge/linux-64       1MB
  - lz4                                       4.3.2  py38hd012fdc_0            conda-forge                   
  + lz4                                       4.3.2  py310h0cfdcf0_0           conda-forge/linux-64      37kB
  - markupsafe                                2.1.3  py38h01eb140_0            conda-forge                   
  + markupsafe                                2.1.3  py310h2372a71_0           conda-forge/linux-64      24kB
  - matplotlib                                3.7.2  py38h578d9bd_0            conda-forge                   
  + matplotlib                                3.7.2  py310hff52083_0           conda-forge/linux-64       8kB
  - matplotlib-base                           3.7.2  py38hf5b0b65_0            conda-forge                   
  + matplotlib-base                           3.7.2  py310hf38f957_0           conda-forge/linux-64       7MB
  - mkl-service                               2.4.0  py38ha7038f1_0            conda-forge                   
  + mkl-service                               2.4.0  py310h9263142_0           conda-forge/linux-64      57kB
  - molmod                                    1.4.8  py38h0a891b7_6            conda-forge                   
  + molmod                                    1.4.8  py310h1fa729e_8           conda-forge/linux-64       2MB
  - mpi4py                                    3.1.4  py38h64caa1c_0            conda-forge                   
  + mpi4py                                    3.1.4  py310h6075a6b_0           conda-forge/linux-64     638kB
  - msgpack-python                            1.0.5  py38hfbd4bf9_0            conda-forge                   
  + msgpack-python                            1.0.5  py310hdf3cbec_0           conda-forge/linux-64      85kB
  - multidict                                 6.0.4  py38h1de0b5d_0            conda-forge                   
  + multidict                                 6.0.4  py310h1fa729e_0           conda-forge/linux-64      53kB
  - n2p2                                      2.1.4  py38h37d0a30_2            conda-forge                   
  + n2p2                                      2.1.4  py310h373addc_2           conda-forge/linux-64      20MB
  - navigator-updater                         0.4.0  py38h06a4308_0            pkgs/main                     
  + navigator-updater                         0.4.0  py310h06a4308_0           pkgs/main/linux-64         2MB
  - nb_conda_kernels                          2.3.1  py38h578d9bd_2            conda-forge                   
  + nb_conda_kernels                          2.3.1  py310hff52083_2           conda-forge/linux-64      28kB
  - netcdf4                                   1.6.2  nompi_py38h2250339_100    conda-forge                   
  + netcdf4                                   1.6.2  nompi_py310h55e1e36_100   conda-forge/linux-64     490kB
  - numba                                    0.57.1  py38hd559b08_0            conda-forge                   
  + numba                                    0.57.1  py310h0f6aa51_0           conda-forge/linux-64       4MB
  - openbabel                                 3.1.1  py38h3d1cf2f_4            conda-forge                   
  + openbabel                                 3.1.1  py310h4b1c3e3_4           conda-forge/linux-64       6MB
  - openpyxl                                  3.1.2  py38h01eb140_0            conda-forge                   
  + openpyxl                                  3.1.2  py310h2372a71_0           conda-forge/linux-64     585kB
  - orjson                                    3.9.2  py38h0488081_0            conda-forge                   
  + orjson                                    3.9.2  py310h1e2579a_0           conda-forge/linux-64     256kB
  - owlready2                                  0.43  py38h01eb140_0            conda-forge                   
  + owlready2                                  0.43  py310h2372a71_0           conda-forge/linux-64      21MB
  - pandas                                    2.0.3  py38h01efb38_1            conda-forge                   
  + pandas                                    2.0.3  py310h7cbd5c2_1           conda-forge/linux-64      12MB
  - path                                     16.7.1  py38h578d9bd_0            conda-forge                   
  + path                                     16.7.1  py310hff52083_0           conda-forge/linux-64      43kB
  - pathlib2                            2.3.7.post1  py38h578d9bd_2            conda-forge                   
  + pathlib2                            2.3.7.post1  py310hff52083_2           conda-forge/linux-64      38kB
  - phik                                     0.12.3  py38h4276567_0            conda-forge                   
  + phik                                     0.12.3  py310h7270e96_0           conda-forge/linux-64     631kB
  - phonopy                                  2.20.0  py38h31356c5_0            conda-forge                   
  + phonopy                                  2.20.0  py310h278f3c1_0           conda-forge/linux-64       1MB
  - pillow                                    9.2.0  py38h9eb91d8_3            conda-forge                   
  + pillow                                    9.2.0  py310h454ad03_3           conda-forge/linux-64      47MB
  - protobuf                                 3.19.6  py38h8dc9893_0            conda-forge                   
  + protobuf                                 3.19.6  py310heca2aa9_0           conda-forge/linux-64     317kB
  - psutil                                    5.9.5  py38h1de0b5d_0            conda-forge                   
  + psutil                                    5.9.5  py310h1fa729e_0           conda-forge/linux-64     362kB
  - psycopg2                                  2.9.3  py38h0a891b7_1            conda-forge                   
  + psycopg2                                  2.9.3  py310h5764c6d_1           conda-forge/linux-64     185kB
  - py-lief                                  0.12.3  py38hfa26641_0            conda-forge                   
  + py-lief                                  0.12.3  py310hd8f1fbe_0           conda-forge/linux-64       2MB
  - py-xgboost                                1.7.4  cpu_py38h66f0ec1_2        conda-forge                   
  + py-xgboost                                1.7.4  cpu_py310hd1aba9c_2       conda-forge/linux-64     215kB
  - pycalphad                                0.10.2  py38hdc8b05c_2            conda-forge                   
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  - pychemia                              0.21.9.15  py38h0a891b7_2            conda-forge                   
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  - pycosat                                   0.6.4  py38h0a891b7_1            conda-forge                   
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  - pycparser                                  2.21  pyhd8ed1ab_0              conda-forge                   
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  - pycurl                                   7.45.1  py38h61f0cdf_3            conda-forge                   
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  - pydantic                                1.10.11  py38h01eb140_0            conda-forge                   
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  - pydot                                     1.4.2  py38h578d9bd_3            conda-forge                   
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  - pyerfa                                  2.0.0.3  py38h7e4f40d_0            conda-forge                   
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  - pygpu                                     0.7.6  py38h6c62de6_1003         conda-forge                   
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  - pygraphviz                                  1.9  py38he170440_2            conda-forge                   
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  - pyhull                                 2015.2.1  py38h4e30db6_6            conda-forge                   
  + pyhull                                 2015.2.1  py310hc4a4660_6           conda-forge/linux-64     216kB
  - pynacl                                    1.5.0  py38h0a891b7_2            conda-forge                   
  + pynacl                                    1.5.0  py310h5764c6d_2           conda-forge/linux-64       1MB
  - pyqt                                     5.12.3  py38h578d9bd_7            conda-forge                   
  + pyqt                                     5.12.3  py310hff52083_8           conda-forge/linux-64      22kB
  - pyqt-impl                                5.12.3  py38h7400c14_7            conda-forge                   
  + pyqt-impl                                5.12.3  py310h1f8e252_8           conda-forge/linux-64       6MB
  - pyqt5-sip                               4.19.18  py38h709712a_7            conda-forge                   
  + pyqt5-sip                               4.19.18  py310h122e73d_8           conda-forge/linux-64     319kB
  - pyqtchart                                  5.12  py38h7400c14_7            conda-forge                   
  + pyqtchart                                  5.12  py310hfcd6d55_8           conda-forge/linux-64     260kB
  - pyqtwebengine                            5.12.1  py38h7400c14_7            conda-forge                   
  + pyqtwebengine                            5.12.1  py310hfcd6d55_8           conda-forge/linux-64     179kB
  - pyrsistent                               0.19.3  py38h1de0b5d_0            conda-forge                   
  + pyrsistent                               0.19.3  py310h1fa729e_0           conda-forge/linux-64     100kB
  - pyscal                                  2.10.18  py38h4e30db6_2            conda-forge                   
  + pyscal                                  2.10.18  py310h5a539fb_2           conda-forge/linux-64     288kB
  - pyside2                                  5.13.2  py38hb8ab78b_8            conda-forge                   
  + pyside2                                  5.13.2  py310hcea3d2e_8           conda-forge/linux-64      15MB
  - pytables                                  3.7.0  py38hf134f34_3            conda-forge                   
  + pytables                                  3.7.0  py310hb60b9b2_3           conda-forge/linux-64       2MB
  - python-crfsuite                           0.9.9  py38hfbd4bf9_0            conda-forge                   
  + python-crfsuite                           0.9.9  py310hdf3cbec_0           conda-forge/linux-64     174kB
  - python-damask                           3.0.0a7  py38h578d9bd_1            conda-forge                   
  + python-damask                           3.0.0a7  py310hff52083_1           conda-forge/linux-64     187kB
  - python-symengine                          0.9.2  py38h82ebb90_3            conda-forge                   
  + python-symengine                          0.9.2  py310h3849b09_3           conda-forge/linux-64       1MB
  - pytng                                     0.3.0  py38hcf6129a_0            conda-forge                   
  + pytng                                     0.3.0  py310hc908c09_0           conda-forge/linux-64     293kB
  - pytz-deprecation-shim               0.1.0.post0  py38h578d9bd_3            conda-forge                   
  + pytz-deprecation-shim               0.1.0.post0  py310hff52083_3           conda-forge/linux-64      23kB
  - pywavelets                                1.4.1  py38h7e4f40d_0            conda-forge                   
  + pywavelets                                1.4.1  py310h0a54255_0           conda-forge/linux-64       4MB
  - pyyaml                                      6.0  py38h0a891b7_5            conda-forge                   
  + pyyaml                                      6.0  py310h5764c6d_5           conda-forge/linux-64     176kB
  - pyzmq                                    25.1.0  py38h509eb50_0            conda-forge                   
  + pyzmq                                    25.1.0  py310h5bbb5d0_0           conda-forge/linux-64     453kB
  - qscintilla2                              2.11.2  py38hfa26641_6            conda-forge                   
  + qscintilla2                              2.11.2  py310hd8f1fbe_6           conda-forge/linux-64       2MB
  - quippy                                    0.0.1  py38hef6ae8a_4            conda-forge                   
  + quippy                                    0.0.1  py310hd2eb85d_4           conda-forge/linux-64       6MB
  - regex                                  2023.6.3  py38h01eb140_0            conda-forge                   
  + regex                                  2023.6.3  py310h2372a71_0           conda-forge/linux-64     346kB
  - rise                                      5.7.1  py38h578d9bd_2            conda-forge                   
  + rise                                      5.7.1  py310hff52083_2           conda-forge/linux-64       3MB
  - ruamel.yaml                             0.17.32  py38h01eb140_0            conda-forge                   
  + ruamel.yaml                             0.17.32  py310h2372a71_0           conda-forge/linux-64     203kB
  - ruamel.yaml.clib                          0.2.7  py38h1de0b5d_1            conda-forge                   
  + ruamel.yaml.clib                          0.2.7  py310h1fa729e_1           conda-forge/linux-64     135kB
  - ruamel_yaml                             0.15.80  py38h0a891b7_1008         conda-forge                   
  + ruamel_yaml                             0.15.80  py310h5764c6d_1008        conda-forge/linux-64     259kB
  - scandir                                  1.10.0  py38h0a891b7_6            conda-forge                   
  + scandir                                  1.10.0  py310h5764c6d_6           conda-forge/linux-64      21kB
  - scikit-image                             0.21.0  py38h17151c0_0            conda-forge                   
  + scikit-image                             0.21.0  py310hc6cd4ac_0           conda-forge/linux-64      11MB
  - scikit-learn                              1.3.0  py38hc099248_0            conda-forge                   
  + scikit-learn                              1.3.0  py310hf7d194e_0           conda-forge/linux-64       8MB
  - secretstorage                             3.3.3  py38h578d9bd_1            conda-forge                   
  + secretstorage                             3.3.3  py310hff52083_1           conda-forge/linux-64      25kB
  - shapely                                   2.0.1  py38haaa171b_1            conda-forge                   
  + shapely                                   2.0.1  py310h056c13c_1           conda-forge/linux-64     423kB
  - simpletraj                                  0.5  py38h26c90d9_1007         conda-forge                   
  + simpletraj                                  0.5  py310hde88566_1007        conda-forge/linux-64      74kB
  - sip                                       6.7.9  py38h17151c0_0            conda-forge                   
  + sip                                       6.7.9  py310hc6cd4ac_0           conda-forge/linux-64     493kB
  - spglib                                    2.0.2  py38h26c90d9_0            conda-forge                   
  + spglib                                    2.0.2  py310h0a54255_0           conda-forge/linux-64     674kB
  - sphinx_rtd_theme                          0.5.2  pyhd8ed1ab_0              conda-forge                   
  + sphinx_rtd_theme                          0.5.2  pyhd8ed1ab_0              conda-forge/noarch         6MB
  - sqsgenerator                                0.2  py38h25d32fe_1            conda-forge                   
  + sqsgenerator                                0.2  py310h210dda6_1           conda-forge/linux-64     407kB
  - statsmodels                              0.14.0  py38h31356c5_1            conda-forge                   
  + statsmodels                              0.14.0  py310h278f3c1_1           conda-forge/linux-64      11MB
  - tbb4py                                 2021.7.0  py38h59374ff_1            conda-forge                   
  + tbb4py                                 2021.7.0  py310ha417eb4_1           conda-forge/linux-64     225kB
  - tensorboard-data-server                   0.6.1  py38h2b5fc30_4            conda-forge                   
  + tensorboard-data-server                   0.6.1  py310h597c629_4           conda-forge/linux-64       4MB
  - tensorflow                                2.7.0  cpu_py38h66f0ec1_0        conda-forge                   
  + tensorflow                                2.7.0  cpu_py310hd1aba9c_0       conda-forge/linux-64      28kB
  - tensorflow-base                           2.7.0  cpu_py38h48ebf30_0        conda-forge                   
  + tensorflow-base                           2.7.0  cpu_py310h8d3bea7_0       conda-forge/linux-64     121MB
  - tensorflow-estimator                      2.7.0  cpu_py38h7d34d82_0        conda-forge                   
  + tensorflow-estimator                      2.7.0  cpu_py310hb7a2f4b_0       conda-forge/linux-64     676kB
  - texttable                                 1.6.7  pyhd8ed1ab_0              conda-forge                   
  + texttable                                 1.6.7  pyhd8ed1ab_0              conda-forge/noarch        19kB
  - theano                                    1.0.5  py38hfa26641_3            conda-forge                   
  + theano                                    1.0.5  py310hd8f1fbe_3           conda-forge/linux-64       4MB
  - tornado                                   6.3.2  py38h01eb140_0            conda-forge                   
  + tornado                                   6.3.2  py310h2372a71_0           conda-forge/linux-64     639kB
  - traits                                    6.4.1  py38h0a891b7_1            conda-forge                   
  + traits                                    6.4.1  py310h5764c6d_1           conda-forge/linux-64       5MB
  - twisted                                 22.10.0  py38h0a891b7_0            conda-forge                   
  + twisted                                 22.10.0  py310h5764c6d_0           conda-forge/linux-64       5MB
  - typed-ast                                 1.5.5  py38h01eb140_0            conda-forge                   
  + typed-ast                                 1.5.5  py310h2372a71_0           conda-forge/linux-64     199kB
  - ujson                                     5.7.0  py38h8dc9893_0            conda-forge                   
  + ujson                                     5.7.0  py310heca2aa9_0           conda-forge/linux-64      51kB
  - unicodedata2                             15.0.0  py38h0a891b7_0            conda-forge                   
  + unicodedata2                             15.0.0  py310h5764c6d_0           conda-forge/linux-64     512kB
  - vtk                                       9.2.2  osmesa_py38h2fc8eb8_102   conda-forge                   
  + vtk                                       9.2.2  osmesa_py310h47209f7_102  conda-forge/linux-64      50MB
  - wrapt                                    1.15.0  py38h1de0b5d_0            conda-forge                   
  + wrapt                                    1.15.0  py310h1fa729e_0           conda-forge/linux-64      54kB
  - xarray                                 2023.1.0  pyhd8ed1ab_0              conda-forge                   
  + xarray                                 2023.1.0  pyhd8ed1ab_0              conda-forge/noarch       663kB
  - xeus-python                              0.14.3  py38h9f61dbb_1            conda-forge                   
  + xeus-python                              0.14.3  py310hb34e5f0_1           conda-forge/linux-64       1MB
  - xgboost                                   1.7.4  cpu_py38h66f0ec1_2        conda-forge                   
  + xgboost                                   1.7.4  cpu_py310hd1aba9c_2       conda-forge/linux-64      14kB
  - yaff                                      1.6.0  py38h1de0b5d_4            conda-forge                   
  + yaff                                      1.6.0  py310h1fa729e_4           conda-forge/linux-64       1MB
  - yarl                                      1.9.2  py38h01eb140_0            conda-forge                   
  + yarl                                      1.9.2  py310h2372a71_0           conda-forge/linux-64      97kB
  - zope.interface                              6.0  py38h1de0b5d_0            conda-forge                   
  + zope.interface                              6.0  py310h1fa729e_0           conda-forge/linux-64     312kB
  - zstandard                                0.19.0  py38ha98ab4e_2            conda-forge                   
  + zstandard                                0.19.0  py310h1275a96_2           conda-forge/linux-64     394kB

  Reinstall:
───────────────────────────────────────────────────────────────────────────────────────────────────────────────

  o absl-py                                   1.4.0  pyhd8ed1ab_0              conda-forge                   
  o aflow                                    0.0.11  py_0                      conda-forge                   
  o aimsgb                                    1.0.1  pyhd8ed1ab_0              conda-forge                   
  o aiobotocore                               2.5.0  pyhd8ed1ab_0              conda-forge                   
  o aiofiles                                 22.1.0  pyhd8ed1ab_0              conda-forge                   
  o aioitertools                             0.11.0  pyhd8ed1ab_0              conda-forge                   
  o aiosignal                                 1.3.1  pyhd8ed1ab_0              conda-forge                   
  o aiosqlite                                0.19.0  pyhd8ed1ab_0              conda-forge                   
  o alabaster                                0.7.13  pyhd8ed1ab_0              conda-forge                   
  o alembic                                  1.11.1  pyhd8ed1ab_0              conda-forge                   
  o anaconda-client                          1.11.3  pyhd8ed1ab_0              conda-forge                   
  o anaconda-project                         0.11.1  pyhd8ed1ab_0              conda-forge                   
  o ansiwrap                                  0.8.4  py_0                      conda-forge                   
  o anyio                                     3.7.1  pyhd8ed1ab_0              conda-forge                   
  o appdirs                                   1.4.4  pyh9f0ad1d_0              conda-forge                   
  o apptools                                  5.1.0  pyh44b312d_0              conda-forge                   
  o argcomplete                               3.1.1  pyhd8ed1ab_0              conda-forge                   
  o argon2-cffi                              21.3.0  pyhd8ed1ab_0              conda-forge                   
  o arviz                                    0.15.1  pyhd8ed1ab_0              conda-forge                   
  o ase                                      3.22.1  pyhd8ed1ab_1              conda-forge                   
  o asgiref                                   3.7.2  pyhd8ed1ab_0              conda-forge                   
  o asn1crypto                                1.5.1  pyhd8ed1ab_0              conda-forge                   
  o asteval                                  0.9.30  pyhd8ed1ab_0              conda-forge                   
  o astor                                     0.8.1  pyh9f0ad1d_0              conda-forge                   
  o asttokens                                 2.2.1  pyhd8ed1ab_0              conda-forge                   
  o astunparse                                1.6.3  pyhd8ed1ab_0              conda-forge                   
  o async-timeout                             4.0.2  pyhd8ed1ab_0              conda-forge                   
  o async_generator                            1.10  py_0                      conda-forge                   
  o atomicfile                                1.0.1  pyh9f0ad1d_0              conda-forge                   
  o atomicwrites                              1.4.1  pyhd8ed1ab_0              conda-forge                   
  o attrs                                    23.1.0  pyh71513ae_1              conda-forge                   
  o automat                                 22.10.0  pyhd8ed1ab_0              conda-forge                   
  o aws-sam-translator                       1.71.0  pyhd8ed1ab_0              conda-forge                   
  o aws-xray-sdk                             2.12.0  pyhd8ed1ab_0              conda-forge                   
  o azure-common                             1.1.28  pyhd8ed1ab_0              conda-forge                   
  o azure-core                               1.28.0  pyhd8ed1ab_0              conda-forge                   
  o azure-storage-blob                      12.17.0  pyhd8ed1ab_0              conda-forge                   
  o babel                                    2.12.1  pyhd8ed1ab_1              conda-forge                   
  o backcall                                  0.2.0  pyh9f0ad1d_0              conda-forge                   
  o backports                                   1.0  pyhd8ed1ab_3              conda-forge                   
  o backports.functools_lru_cache             1.6.5  pyhd8ed1ab_0              conda-forge                   
  o backports.shutil_get_terminal_size        1.0.0  py_3                      conda-forge                   
  o backports.weakref                     1.0.post1  pyhd8ed1ab_1003           conda-forge                   
  o beautifulsoup4                           4.12.2  pyha770c72_0              conda-forge                   
  o bibtexparser                              1.4.0  pyhd8ed1ab_0              conda-forge                   
  o bleach                                    6.0.0  pyhd8ed1ab_0              conda-forge                   
  o blinker                                   1.6.2  pyhd8ed1ab_0              conda-forge                   
  o bokeh                                     3.1.1  pyhd8ed1ab_0              conda-forge                   
  o boltons                                  23.0.0  pyhd8ed1ab_0              conda-forge                   
  o boto                                     2.49.0  py_0                      conda-forge                   
  o boto3                                   1.26.76  pyhd8ed1ab_0              conda-forge                   
  o botocore                                1.29.76  pyhd8ed1ab_0              conda-forge                   
  o bqplot                                  0.12.40  pyhd8ed1ab_0              conda-forge                   
  o bz2file                                    0.98  py_0                      conda-forge                   
  o cached-property                           1.5.2  hd8ed1ab_1                conda-forge                   
  o cached_property                           1.5.2  pyha770c72_1              conda-forge                   
  o cachetools                                4.2.4  pyhd8ed1ab_0              conda-forge                   
  o calphy                                    1.2.4  pyhd8ed1ab_0              conda-forge                   
  o catlearn                                  0.6.2  pyh8c4c3a4_0              conda-forge                   
  o cerberus                                  1.3.4  pyhd8ed1ab_0              conda-forge                   
  o certipy                                   0.1.3  py_0                      conda-forge                   
  o cfn-lint                                 0.78.1  pyhd8ed1ab_0              conda-forge                   
  o charset-normalizer                        3.2.0  pyhd8ed1ab_0              conda-forge                   
  o chart-studio                              1.1.0  pyh9f0ad1d_0              conda-forge                   
  o chest                                     0.2.3  py_2                      conda-forge                   
  o citrination-client                        6.5.1  pyh9f0ad1d_0              conda-forge                   
  o click                                     8.1.4  unix_pyh707e725_0         conda-forge                   
  o cloudpickle                               2.2.1  pyhd8ed1ab_0              conda-forge                   
  o clyent                                    1.2.2  py_1                      conda-forge                   
  o colorama                                  0.4.6  pyhd8ed1ab_0              conda-forge                   
  o colorlover                                0.3.0  py_0                      conda-forge                   
  o comm                                      0.1.3  pyhd8ed1ab_0              conda-forge                   
  o commonmark                                0.9.1  py_0                      conda-forge                   
  o conda-env                                 2.6.0  1                         conda-forge                   
  o conda-index                               0.2.3  pyhd8ed1ab_0              conda-forge                   
  o conda-pack                                0.7.0  pyh6c4a22f_0              conda-forge                   
  o conda-package-handling                    2.0.2  pyh38be061_0              conda-forge                   
  o conda-package-streaming                   0.8.0  pyhd8ed1ab_0              conda-forge                   
  o configobj                                 5.0.8  pyhd8ed1ab_0              conda-forge                   
  o confuse                                   2.0.1  pyhd8ed1ab_0              conda-forge                   
  o constantly                               15.1.0  py_0                      conda-forge                   
  o contextlib2                              21.6.0  pyhd8ed1ab_0              conda-forge                   
  o corner                                    2.2.2  pyhd8ed1ab_0              conda-forge                   
  o coscine                                   0.9.4  pyhd8ed1ab_0              conda-forge                   
  o cryptography-vectors                     41.0.2  pyhd8ed1ab_0              conda-forge                   
  o cufflinks-py                             0.17.3  py_0                      conda-forge                   
  o custodian                              2023.6.5  pyhd8ed1ab_0              conda-forge                   
  o cycler                                   0.11.0  pyhd8ed1ab_0              conda-forge                   
  o dask-core                              2022.6.1  pyhd8ed1ab_0              conda-forge                   
  o dataclasses                                 0.8  pyhc8e2a94_3              conda-forge                   
  o datashape                                 0.5.4  py_1                      conda-forge                   
  o decorator                                 5.1.1  pyhd8ed1ab_0              conda-forge                   
  o deepdish                                  0.3.7  pyhd8ed1ab_0              conda-forge                   
  o defusedxml                                0.7.1  pyhd8ed1ab_0              conda-forge                   
  o deprecated                               1.2.14  pyh1a96a4e_0              conda-forge                   
  o deprecation                               2.1.0  pyh9f0ad1d_0              conda-forge                   
  o dill                                      0.3.6  pyhd8ed1ab_1              conda-forge                   
  o django                                    4.2.3  pyhd8ed1ab_0              conda-forge                   
  o dnspython                                 2.3.0  pyhd8ed1ab_0              conda-forge                   
  o docker-py                                 6.1.3  pyhd8ed1ab_0              conda-forge                   
  o drmaa                                     0.7.9  py_1000                   conda-forge                   
  o ecdsa                                    0.18.0  pyhd8ed1ab_1              conda-forge                   
  o emcee                                     2.2.1  pyh24bf2e0_4              conda-forge                   
  o emmet-core                               0.60.1  pyhd8ed1ab_1              conda-forge                   
  o entrypoints                                 0.4  pyhd8ed1ab_0              conda-forge                   
  o envisage                                  6.0.1  pyhd8ed1ab_0              conda-forge                   
  o espei                                     0.8.9  pyh6c4a22f_0              conda-forge                   
  o et_xmlfile                                1.1.0  pyhd8ed1ab_0              conda-forge                   
  o exceptiongroup                            1.1.2  pyhd8ed1ab_0              conda-forge                   
  o executing                                 1.2.0  pyhd8ed1ab_0              conda-forge                   
  o fabric3                              1.14.post1  py_0                      conda-forge                   
  o fair-research-login                       0.3.0  pyhd8ed1ab_0              conda-forge                   
  o fasteners                                0.17.3  pyhd8ed1ab_0              conda-forge                   
  o filelock                                 3.12.2  pyhd8ed1ab_0              conda-forge                   
  o flake8                                    6.0.0  pyhd8ed1ab_0              conda-forge                   
  o flask                                     2.3.2  pyhd8ed1ab_0              conda-forge                   
  o flask-cors                                4.0.0  pyhd8ed1ab_0              conda-forge                   
  o flit-core                                 3.9.0  pyhd8ed1ab_0              conda-forge                   
  o fsspec                                 2023.6.0  pyh1a96a4e_0              conda-forge                   
  o funcy                                       2.0  pyhd8ed1ab_0              conda-forge                   
  o future                                   0.18.3  pyhd8ed1ab_0              conda-forge                   
  o gast                                      0.4.0  pyh9f0ad1d_0              conda-forge                   
  o ghost.py                                  0.2.3  py_1                      conda-forge                   
  o gitdb                                    4.0.10  pyhd8ed1ab_0              conda-forge                   
  o gitpython                                3.1.32  pyhd8ed1ab_0              conda-forge                   
  o glob2                                       0.7  py_0                      conda-forge                   
  o globus-nexus-client                       0.4.1  pyhd8ed1ab_0              conda-forge                   
  o globus-sdk                               3.23.0  pyhd8ed1ab_0              conda-forge                   
  o google-api-core                          2.10.2  pyhd8ed1ab_0              conda-forge                   
  o google-auth                              1.35.0  pyh6c4a22f_0              conda-forge                   
  o google-auth-oauthlib                      0.4.6  pyhd8ed1ab_0              conda-forge                   
  o google-cloud-core                         2.3.3  pyhd8ed1ab_0              conda-forge                   
  o google-cloud-storage                     2.10.0  pyh1a96a4e_0              conda-forge                   
  o google-pasta                              0.2.0  pyh8c360ce_0              conda-forge                   
  o google-resumable-media                    2.5.0  pyhd8ed1ab_0              conda-forge                   
  o googleapis-common-protos                 1.59.1  pyhd8ed1ab_0              conda-forge                   
  o graphql-core                              3.2.3  pyhd8ed1ab_0              conda-forge                   
  o griddataformats                           1.0.1  pyhd8ed1ab_0              conda-forge                   
  o h5io                                      0.1.8  pyha21a80b_0              conda-forge                   
  o h5netcdf                                  1.1.0  pyhd8ed1ab_1              conda-forge                   
  o heapdict                                  1.0.1  py_0                      conda-forge                   
  o html5lib                                    1.1  pyh9f0ad1d_0              conda-forge                   
  o htmlmin                                  0.1.12  py_1                      conda-forge                   
  o httplib2                                 0.22.0  pyhd8ed1ab_0              conda-forge                   
  o hyperlink                                21.0.0  pyhd3deb0d_0              conda-forge                   
  o hypothesis                               6.81.1  pyha770c72_0              conda-forge                   
  o idna                                        3.4  pyhd8ed1ab_0              conda-forge                   
  o imagehash                                 4.3.1  pyhd8ed1ab_0              conda-forge                   
  o imageio                                  2.31.1  pyh24c5eb1_0              conda-forge                   
  o imageio-ffmpeg                            0.4.8  pyhd8ed1ab_0              conda-forge                   
  o imagesize                                 1.4.1  pyhd8ed1ab_0              conda-forge                   
  o importlib-metadata                        6.8.0  pyha770c72_0              conda-forge                   
  o importlib-resources                      5.13.0  pyhd8ed1ab_0              conda-forge                   
  o importlib_resources                      5.13.0  pyhd8ed1ab_0              conda-forge                   
  o incremental                             22.10.0  pyhd8ed1ab_0              conda-forge                   
  o iniconfig                                 2.0.0  pyhd8ed1ab_0              conda-forge                   
  o iprpy-data                           2022.11.02  pyhd8ed1ab_0              conda-forge                   
  o ipycanvas                                0.13.1  pyhd8ed1ab_0              conda-forge                   
  o ipydatagrid                              1.1.16  pyhd8ed1ab_0              conda-forge                   
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  o ipython_genutils                          0.2.0  py_1                      conda-forge                   
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  o keras                                     2.7.0  pyhd8ed1ab_0              conda-forge                   
  o keras-applications                        1.0.8  py_1                      conda-forge                   
  o keras-preprocessing                       1.1.2  pyhd8ed1ab_0              conda-forge                   
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  o markdown                                  3.4.3  pyhd8ed1ab_0              conda-forge                   
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  o meshio                                    5.3.4  pyhd8ed1ab_0              conda-forge                   
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  o mistune                                   3.0.0  pyhd8ed1ab_0              conda-forge                   
  o mmtf-python                               1.1.3  pyhd8ed1ab_0              conda-forge                   
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  o monty                                  2023.5.8  pyhd8ed1ab_0              conda-forge                   
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  o moviepy                                   1.0.3  pyhd8ed1ab_1              conda-forge                   
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  o nbconvert-pandoc                          7.6.0  pyhd8ed1ab_0              conda-forge                   
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  o networkx                                  2.8.8  pyhd8ed1ab_0              conda-forge                   
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  o nltk                                      3.8.1  pyhd8ed1ab_0              conda-forge                   
  o nose                                      1.3.7  py_1006                   conda-forge                   
  o notebook                                  6.5.4  pyha770c72_0              conda-forge                   
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  o npx                                       0.1.1  pyhd8ed1ab_0              conda-forge                   
  o numpydoc                                  1.5.0  pyhd8ed1ab_0              conda-forge                   
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  o overrides                                 7.3.1  pyhd8ed1ab_0              conda-forge                   
  o packaging                                  23.1  pyhd8ed1ab_0              conda-forge                   
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  o requests                                 2.31.0  pyhd8ed1ab_0              conda-forge                   
  o requests-mock                            1.11.0  pyhd8ed1ab_0              conda-forge                   
  o requests-oauthlib                         1.3.1  pyhd8ed1ab_0              conda-forge                   
  o requests-toolbelt                         1.0.0  pyhd8ed1ab_0              conda-forge                   
  o requests-unixsocket                       0.2.0  py_0                      conda-forge                   
  o responses                                0.23.1  pyhd8ed1ab_0              conda-forge                   
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  o setuptools                               68.0.0  pyhd8ed1ab_0              conda-forge                   
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  o sphinx                                    7.0.1  pyhd8ed1ab_0              conda-forge                   
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  o sqlparse                                  0.4.4  pyhd8ed1ab_0              conda-forge                   
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  o structuretoolkit                          0.0.1  pyhd8ed1ab_1              conda-forge                   
  o sudospawner                               0.5.2  py_1                      conda-forge                   
  o sympy                                      1.12  pypyh9d50eac_103          conda-forge                   
  o tabulate                                  0.9.0  pyhd8ed1ab_1              conda-forge                   
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  o tangled-up-in-unicode                     0.2.0  pyhd8ed1ab_0              conda-forge                   
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  o tenacity                                  8.2.2  pyhd8ed1ab_0              conda-forge                   
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  o tensorboard-plugin-wit                    1.8.1  pyhd8ed1ab_0              conda-forge                   
  o termcolor                                 2.3.0  pyhd8ed1ab_0              conda-forge                   
  o terminado                                0.17.1  pyh41d4057_0              conda-forge                   
  o testpath                                  0.6.0  pyhd8ed1ab_0              conda-forge                   
  o textdistance                              4.5.0  pyhd8ed1ab_0              conda-forge                   
  o textwrap3                                 0.9.2  py_0                      conda-forge                   
  o threadpoolctl                             3.2.0  pyha21a80b_0              conda-forge                   
  o tidynamics                                1.1.2  pyhd8ed1ab_0              conda-forge                   
  o tifffile                             2022.10.10  pyhd8ed1ab_0              conda-forge                   
  o tinycss2                                  1.2.1  pyhd8ed1ab_0              conda-forge                   
  o tinydb                                    4.8.0  pyhd8ed1ab_0              conda-forge                   
  o toml                                     0.10.2  pyhd8ed1ab_0              conda-forge                   
  o tomli                                     2.0.1  pyhd8ed1ab_0              conda-forge                   
  o tomlkit                                  0.11.8  pyha770c72_0              conda-forge                   
  o toolz                                    0.12.0  pyhd8ed1ab_0              conda-forge                   
  o tqdm                                     4.65.0  pyhd8ed1ab_1              conda-forge                   
  o trainstation                                1.0  pyhd8ed1ab_0              conda-forge                   
  o traitlets                                 5.9.0  pyhd8ed1ab_0              conda-forge                   
  o traitsui                                  8.0.0  pyhd8ed1ab_0              conda-forge                   
  o traittypes                                0.2.1  pyh9f0ad1d_2              conda-forge                   
  o transforms3d                              0.4.1  pyhd8ed1ab_0              conda-forge                   
  o trimesh                                  3.22.3  pyhd8ed1ab_0              conda-forge                   
  o twine                                     4.0.2  pyhd8ed1ab_0              conda-forge                   
  o twython                                   3.9.1  pyhd8ed1ab_0              conda-forge                   
  o typeguard                                 4.0.0  pyhd8ed1ab_0              conda-forge                   
  o types-pyyaml                          6.0.12.10  pyhd8ed1ab_0              conda-forge                   
  o typing                                 3.10.0.0  pyhd8ed1ab_0              conda-forge                   
  o typing-extensions                         4.4.0  hd8ed1ab_0                conda-forge                   
  o typing_extensions                         4.4.0  pyha770c72_0              conda-forge                   
  o typing_utils                              0.1.0  pyhd8ed1ab_0              conda-forge                   
  o tzlocal                                     2.1  pyh9f0ad1d_0              conda-forge                   
  o uncertainties                             3.1.7  pyhd8ed1ab_0              conda-forge                   
  o unicodecsv                               0.14.1  py_1                      conda-forge                   
  o urllib3                                 1.26.15  pyhd8ed1ab_0              conda-forge                   
  o visions                                   0.7.1  pyhd8ed1ab_0              conda-forge                   
  o waiting                                   1.4.1  pyhd8ed1ab_0              conda-forge                   
  o wcwidth                                   0.2.6  pyhd8ed1ab_0              conda-forge                   
  o webencodings                              0.5.1  py_1                      conda-forge                   
  o websocket-client                          1.6.1  pyhd8ed1ab_0              conda-forge                   
  o werkzeug                                  2.3.6  pyhd8ed1ab_0              conda-forge                   
  o wheel                                    0.40.0  pyhd8ed1ab_0              conda-forge                   
  o widgetsnbextension                        3.6.4  pyhd8ed1ab_0              conda-forge                   
  o wslink                                   1.11.1  pyhd8ed1ab_0              conda-forge                   
  o wurlitzer                                 3.0.3  pyhd8ed1ab_0              conda-forge                   
  o xarray-einstats                           0.5.1  pyhd8ed1ab_0              conda-forge                   
  o xeus-python-shell                         0.5.0  pyhd8ed1ab_0              conda-forge                   
  o xeus-python-shell-raw                     0.5.0  pyhd8ed1ab_0              conda-forge                   
  o xlrd                                      2.0.1  pyhd8ed1ab_3              conda-forge                   
  o xlsxwriter                                3.1.2  pyhd8ed1ab_0              conda-forge                   
  o xlwt                                      1.3.0  py_1                      conda-forge                   
  o xmltodict                                0.13.0  pyhd8ed1ab_0              conda-forge                   
  o xyzservices                            2023.5.0  pyhd8ed1ab_1              conda-forge                   
  o zict                                      3.0.0  pyhd8ed1ab_0              conda-forge                   
  o zipp                                     3.16.0  pyhd8ed1ab_1              conda-forge                   
  o zope.event                                  5.0  pyhd8ed1ab_0              conda-forge                   

  Upgrade:
───────────────────────────────────────────────────────────────────────────────────────────────────────────────

  - aiohttp                                   3.8.4  py38h01eb140_1            conda-forge                   
  + aiohttp                                   3.8.5  py310h2372a71_0           conda-forge/linux-64     454kB
  - astropy                                   5.2.2  py38h07e1bb6_0            conda-forge                   
  + astropy                                   5.3.1  py310h278f3c1_0           conda-forge/linux-64       8MB
  - ca-certificates                        2023.5.7  hbcca054_0                conda-forge                   
  + ca-certificates                       2023.7.22  hbcca054_0                conda-forge/linux-64     150kB
  - certifi                                2023.5.7  pyhd8ed1ab_0              conda-forge                   
  + certifi                               2023.7.22  pyhd8ed1ab_0              conda-forge/noarch       154kB
  - conda                                    23.3.1  py38h578d9bd_0            conda-forge                   
  + conda                                    23.5.2  py310hff52083_0           conda-forge/linux-64       1MB
  - cython                                  0.29.36  py38h17151c0_0            conda-forge                   
  + cython                                    3.0.0  py310hc6cd4ac_0           conda-forge/linux-64       3MB
  - cytoolz                                  0.12.0  py38h0a891b7_1            conda-forge                   
  + cytoolz                                  0.12.2  py310h2372a71_0           conda-forge/linux-64     367kB
  - deap                                      1.3.3  py38h8f669ce_1            conda-forge                   
  + deap                                      1.4.1  py310h7cbd5c2_0           conda-forge/linux-64     159kB
  - dscribe                                   2.0.0  py38h7f3f72f_0            conda-forge                   
  + dscribe                                   2.0.1  py310hd41b1e2_0           conda-forge/linux-64     620kB
  - euphonic                                  1.2.0  py38h7e4f40d_0            conda-forge                   
  + euphonic                                  1.2.1  py310h278f3c1_0           conda-forge/linux-64     221kB
  - fonttools                                4.41.0  py38h01eb140_0            conda-forge                   
  + fonttools                                4.41.1  py310h2372a71_0           conda-forge/linux-64       2MB
  - gpaw                                     22.8.0  py38_nompi_omp_3          conda-forge                   
  + gpaw                                     23.6.1  py310_nompi_omp_0         conda-forge/linux-64       3MB
  - gunicorn                                 20.1.0  py38h578d9bd_3            conda-forge                   
  + gunicorn                                 21.2.0  py310hff52083_0           conda-forge/linux-64     136kB
  - jupyter_core                              5.3.0  py38h578d9bd_0            conda-forge                   
  + jupyter_core                              5.3.1  py310hff52083_0           conda-forge/linux-64      92kB
  - jupyter_ydoc                              0.2.4  pyhd8ed1ab_0              conda-forge                   
  + jupyter_ydoc                              1.0.2  pyhd8ed1ab_0              conda-forge/noarch        36kB
  - libxc                                     5.2.3  py38hed75a28_2            conda-forge                   
  + libxc                                     6.2.2  cpu_h22af20a_0            conda-forge/linux-64      79kB
  - lightgbm                                  3.3.5  py38h8dc9893_0            conda-forge                   
  + lightgbm                                  4.0.0  py310hc6cd4ac_0           conda-forge/linux-64       2MB
  - mdanalysis                                2.4.3  py38hbea5b78_0            conda-forge                   
  + mdanalysis                                2.5.0  py310hff15622_1           conda-forge/linux-64       2MB
  - mdtraj                                    1.9.8  py38h028faf2_1            conda-forge                   
  + mdtraj                                    1.9.9  py310h8e08b51_0           conda-forge/linux-64       1MB
  - numpy                                    1.23.5  py38h7042d01_0            conda-forge                   
  + numpy                                    1.24.4  py310ha4c1d20_0           conda-forge/linux-64       7MB
  - pybind11                                 2.10.4  py38hfbd4bf9_0            conda-forge                   
  + pybind11                                 2.11.1  py310hd41b1e2_0           conda-forge/linux-64     184kB
  - pybind11-global                          2.10.4  py38hfbd4bf9_0            conda-forge                   
  + pybind11-global                          2.11.1  py310hd41b1e2_0           conda-forge/linux-64     172kB
  - pymatgen                              2023.7.11  py38h905acbe_0            conda-forge                   
  + pymatgen                              2023.7.20  py310hfb6f7a9_0           conda-forge/linux-64       9MB
  - pymongo                                   4.4.0  py38h17151c0_0            conda-forge                   
  + pymongo                                   4.4.1  py310hc6cd4ac_0           conda-forge/linux-64       1MB
  - python                                   3.8.15  h257c98d_0_cpython        conda-forge                   
  + python                                   3.10.8  h257c98d_0_cpython        conda-forge/linux-64      23MB
  - python-libarchive-c                         4.0  py38h578d9bd_2            conda-forge                   
  + python-libarchive-c                         5.0  py310hff52083_1           conda-forge/linux-64      63kB
  - python_abi                                  3.8  3_cp38                    conda-forge                   
  + python_abi                                 3.10  3_cp310                   conda-forge/linux-64       6kB
  - scipy                                    1.10.1  py38h59b608b_3            conda-forge                   
  + scipy                                    1.11.1  py310ha4c1d20_0           conda-forge/linux-64      15MB
  - sqlalchemy                               2.0.18  py38h01eb140_0            conda-forge                   
  + sqlalchemy                               2.0.19  py310h2372a71_0           conda-forge/linux-64       3MB
  - y-py                                      0.5.9  py38h9fda977_0            conda-forge                   
  + y-py                                      0.6.0  py310h4426083_0           conda-forge/linux-64       1MB
  - ypy-websocket                             0.8.2  pyhd8ed1ab_0              conda-forge                   
  + ypy-websocket                            0.12.1  pyhd8ed1ab_0              conda-forge/noarch        22kB

  Downgrade:
───────────────────────────────────────────────────────────────────────────────────────────────────────────────

  - alsa-lib                                1.2.7.2  h166bdaf_0                conda-forge                   
  + alsa-lib                                1.2.3.2  h166bdaf_0                conda-forge/linux-64     567kB
  - f90wrap                                  0.2.13  py38h1a657ef_0            conda-forge                   
  + f90wrap                                   0.2.9  py310h3254323_0           conda-forge/linux-64     155kB
  - gsd                                       3.0.1  py38h31356c5_0            conda-forge                   
  + gsd                                       2.9.0  py310h278f3c1_0           conda-forge/linux-64     202kB
  - gst-plugins-base                         1.20.3  h57caac4_2                conda-forge                   
  + gst-plugins-base                         1.20.2  hcf0ee16_0                conda-forge/linux-64       3MB
  - jupyter_server_ydoc                       0.8.0  pyhd8ed1ab_0              conda-forge                   
  + jupyter_server_ydoc                       0.1.4  pyhd8ed1ab_0              conda-forge/noarch        11kB
  - jupyterlab                                3.6.5  pyhd8ed1ab_0              conda-forge                   
  + jupyterlab                                3.5.3  pyhd8ed1ab_0              conda-forge/noarch         6MB
  - libmamba                                  1.1.0  h2c5f835_2                conda-forge                   
  + libmamba                                 0.24.0  hd8a31e3_1                conda-forge/linux-64       1MB
  - libmambapy                                1.1.0  py38h5f4ea08_2            conda-forge                   
  + libmambapy                               0.24.0  py310hab0e683_1           conda-forge/linux-64     293kB
  - mamba                                     1.1.0  py38h1abaa86_2            conda-forge                   
  + mamba                                    0.24.0  py310hf87f941_1           conda-forge/linux-64      47kB
  - numexpr                                   2.8.0  mkl_py38h9924f95_2        conda-forge                   
  + numexpr                                   2.7.3  py310hb5077e9_1           conda-forge/linux-64     525kB

  Summary:

  Install: 1 packages
  Change: 150 packages
  Reinstall: 246 packages
  Upgrade: 31 packages
  Downgrade: 10 packages

  Total download: 677MB

───────────────────────────────────────────────────────────────────────────────────────────────────────────────

Confirm changes: [Y/n] n
Aborted.

I guess the interesting part are the downgrades, however I don't see any problem installing 3.10.

@niklassiemer : I'd suggest to do this upgrade even before setting up the new environment on cmti as it seems to me that going to python>=3.10 is rather pressing...

niklassiemer commented 1 year ago

I am happy to change this as you suggest :) The only was not sure how the Jupyterhub running on 3.8 until the restart will react - but should run ok, since the hub does not really care which kernel is started.

jan-janssen commented 1 year ago

I am happy to change this as you suggest :) The only was not sure how the Jupyterhub running on 3.8 until the restart will react - but should run ok, since the hub does not really care which kernel is started.

I would recommend to restart the Jupyterhub after the update, because the Jupyterhub comes from the same environment.

mbruns91 commented 1 year ago

After some hickups (jhub was complaining and we needed some time to figure out that we needed to install a package via mamba), python 3.10.8 is now running on cmti.