Installation Issue

[Noah603]

Hello!

I am struggeling to install REINVENT4.
I followed the instructions:

conda create --name reinvent4 python=3.10
conda activate reinvent4
pip install -r requirements-macOS.lock

Since I have a MacBook Air M2 (macOS: 15.1 (24B83)), I used the macOS requirements.
After that openeye-toolkits will be downloaded

Collecting openeye-toolkits==2024.2.0 (from -r requirements-macOS.lock (line 115))
  Downloading https://pypi.anaconda.org/openeye/simple/openeye-toolkits/2024.2.0/OpenEye_toolkits-2024.2.0-py39.py310.py311.py312-none-macosx_10_16_universal2.whl (534.0 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 534.0/534.0 MB 1.3 MB/s eta 0:00:00
WARNING: Cache entry deserialization failed, entry ignored
ERROR: Ignored the following versions that require a different python version: 1.6.1.dev0 Requires-Python >=3.7,<3.9; 1.7.0 Requires-Python >=3.7,<3.9; 1.7.1 Requires-Python <3.9,>=3.7; 2.0.0 Requires-Python >=3.11; 2.0.0rc1 Requires-Python >=3.11; 2.0.1 Requires-Python >=3.11; 2.0.2 Requires-Python >=3.11; 2.0.3 Requires-Python >=3.11; 2.0.4 Requires-Python >=3.11; 2.0.5 Requires-Python >=3.11; 2.1.0 Requires-Python >=3.11
ERROR: Could not find a version that satisfies the requirement openeye-toolkits-python3-linux-x64==2023.2.3 (from versions: 2017.2.1, 2017.6.1, 2017.10.1, 2018.2.1, 2018.10.1, 2019.4.2, 2019.10.2, 2020.0.4, 2020.1.0, 2020.1.1, 2020.2.0, 2020.2.2, 2020.2.4, 2021.1.1, 2021.2.0, 2022.1.1, 2022.2.1, 2022.2.2, 2023.1.0, 2023.1.1)
ERROR: No matching distribution found for openeye-toolkits-python3-linux-x64==2023.2.3

I thought I give it a try and update in the requirements file the version of openeze to 2024.2.0, but as you can see above it was not successful.
Before I had the 2024.2.3 version, where it also not worked.
On the openeye website it states that those version of pyhton should work:

For macOS, packages are built for both intel and arm64 versions.
3.[9-11] on macOS 12-13 x64 and arm64

My current python version in this env is:
(REINVENT4) noah@DESKTOP REINVENT4 % python -V Python 3.10.16

Now I am a little bit at a lost, should I use the python env with 3.9 instead of 3.10? Or did I oversee something?

Best, Noah

[halx]

Hi,

many thanks for your interest in REINVENT and welcome to the community!

We do not support 3.9 but from your error message it seems that the MacOSX version for the OpenEye toolkit requires at least 3.11. That version is fine with REINVENT.

Hope that helps,
Hannes.

[Noah603]

Hello,

I reinstalled conda, due to other reasons but still good to know that it this is a new clean version.
I needed to change quite a bit the requierments file and installed many packages by hand.
Well now I got this error:

Building wheels for collected packages: chemprop, contourpy, future, grpcio, kiwisolver, markupsafe, matplotlib, molvs, pillow, typed-argument-parser
 Building wheel for chemprop (setup.py) ... done
 Created wheel for chemprop: filename=chemprop-1.5.2-py3-none-any.whl size=149197 sha256=cadb3f7c66485f4cfb63321288a18f7da12dde7a049a0ec68815c867526dd611
 Stored in directory: /Users/henry/Library/Caches/pip/wheels/24/8f/bf/4abd7154025e7370d215329bae6c1522c209acba3240d64514
 Building wheel for contourpy (pyproject.toml) ... done
 Created wheel for contourpy: filename=contourpy-1.0.7-cp312-cp312-macosx_11_0_arm64.whl size=225621 sha256=7d335d54976eb335449ecb9b9c38157b1992e107222621dfcdd3a3b8ef061094
 Stored in directory: /Users/henry/Library/Caches/pip/wheels/4a/6f/67/eea72916ac4f3d3abe40d5348734a78c9b7add0caff0965e38
 Building wheel for future (setup.py) ... done
 Created wheel for future: filename=future-0.18.3-py3-none-any.whl size=492077 sha256=d071ece22320cbf70cb553d1aea1c153547a6693ee83fd9f45b6e28632712b52
 Stored in directory: /Users/henry/Library/Caches/pip/wheels/f1/54/27/4e5cb4bd05116c097877e85a206a2e08d301aaa9b7af719909
 Building wheel for grpcio (setup.py) ... error
 error: subprocess-exited-with-error
 
 × python setup.py bdist_wheel did not run successfully.
 │ exit code: 1
 ╰─> [250850 lines of output]
 /private/var/folders/sn/4n5bw_wj7r39pbkptx__px3r0000gn/T/pip-install-hwucst7g/.grpcio_d16f98bf26bf4eca95791e5164dde4ad/setup.py:43: DeprecationWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest pkg_resources.html
       import pkg_resources
  ASM Builds for BoringSSL currently not supported on: macosx-11.0-arm64

I exclude here the 250850 lines and only show the end...

ERROR: Failed building wheel for grpcio
  Running setup.py clean for grpcio
Failed to build grpcio
ERROR: Failed to build installable wheels for some pyproject.toml based projects (grpcio)

I check if grpcio is up to date, and it is:

(reinvent) henry@DESKTOP-G9RDTV0 REINVENT4 % conda install -c conda-forge grpcio   
Channels:
 - conda-forge
 - defaults
 - openeye
 - anaconda
Platform: osx-arm64
Collecting package metadata (repodata.json): done
Solving environment: done

# All requested packages already installed.

You have an Idea? May this be a problem due to the fact, that I installed some dependencies by hand and not with the requierments file?

Best

[halx]

The error message says that this specific package cannot be built on MacOSX. You could try to install an older version and see if that works. grpcio is used by tensorboard, so you could also not install that or, alternatively, in a separate environment.

We are not really in the position to be able to support MacOSX.

[Noah603]

Hello,
This thread (grpc/grpc#25082) says indeed, that there is a common issue with Apple Silicon and grpcio. But it also says it should be resolved in newer version. I have tried the newer Version, but still I get the same Issue.

I will raise a issue there. I will keep you posted.

Best