DIG
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divelab
Windows installation
I ran the git installation procedure to install DIG on my local Windows machine. The dependency pyscf could not be found. On investigating further, I found the package is not supported on Windows.
The console output of the installation is given below with the errors and my further efforts of installation using pip/conda.
(base) C:\WINDOWS\system32>conda activate DIG
(DIG) C:\WINDOWS\system32>cd DIG
(DIG) C:\Windows\System32\DIG>pip insall . ERROR: unknown command "insall" - maybe you meant "install"
(DIG) C:\Windows\System32\DIG>pip install . Processing c:\windows\system32\dig Preparing metadata (setup.py) ... done Collecting scipy Downloading scipy-1.9.1-cp39-cp39-win_amd64.whl (38.6 MB) ---------------------------------------- 38.6/38.6 MB 12.8 MB/s eta 0:00:00 Collecting cilog Downloading cilog-1.2.3-py3-none-any.whl (14 kB) Collecting typed-argument-parser==1.7.2 Downloading typed-argument-parser-1.7.2.tar.gz (27 kB) Preparing metadata (setup.py) ... done Collecting captum==0.2.0 Downloading captum-0.2.0-py3-none-any.whl (1.4 MB) ---------------------------------------- 1.4/1.4 MB 21.9 MB/s eta 0:00:00 Collecting munch Downloading munch-2.5.0-py2.py3-none-any.whl (10 kB) Collecting gdown Downloading gdown-4.5.1.tar.gz (14 kB) Installing build dependencies ... done Getting requirements to build wheel ... done Preparing metadata (pyproject.toml) ... done Collecting shap Downloading shap-0.41.0-cp39-cp39-win_amd64.whl (435 kB) ---------------------------------------- 435.6/435.6 kB 28.4 MB/s eta 0:00:00 Collecting IPython Downloading ipython-8.5.0-py3-none-any.whl (752 kB) ---------------------------------------- 752.0/752.0 kB 49.5 MB/s eta 0:00:00 Collecting tqdm Downloading tqdm-4.64.1-py2.py3-none-any.whl (78 kB) ---------------------------------------- 78.5/78.5 kB ? eta 0:00:00 Collecting rdkit-pypi Downloading rdkit_pypi-2022.3.5-cp39-cp39-win_amd64.whl (27.8 MB) ---------------------------------------- 27.8/27.8 MB 14.5 MB/s eta 0:00:00 Collecting pandas Downloading pandas-1.5.0-cp39-cp39-win_amd64.whl (10.9 MB) ---------------------------------------- 10.9/10.9 MB 20.4 MB/s eta 0:00:00 Collecting sympy Downloading sympy-1.11.1-py3-none-any.whl (6.5 MB) ---------------------------------------- 6.5/6.5 MB 21.8 MB/s eta 0:00:00 ERROR: Could not find a version that satisfies the requirement pyscf==1.7.6.post1 (from dive-into-graphs) (from versions: 1.4.0, 1.4.0.9, 1.4.2, 1.4.3, 1.4.4, 1.4.5, 1.5.0, 1.5.1, 1.5.3, 1.5.4, 1.5.5, 1.6, 1.6.1, 1.6.2, 1.6.3, 1.6.4, 1.6.5, 1.6.6, 1.7.0, 1.7.1, 1.7.2, 1.7.3, 1.7.4, 1.7.5, 1.7.6, 2.0.0, 2.0.1, 2.1.0) ERROR: No matching distribution found for pyscf==1.7.6.post1
(DIG) C:\Windows\System32\DIG>pip install pyscf Collecting pyscf Downloading pyscf-2.1.0.tar.gz (8.5 MB) ---------------------------------------- 8.5/8.5 MB 12.1 MB/s eta 0:00:00 Preparing metadata (setup.py) ... done Collecting numpy!=1.16,!=1.17,>=1.13 Downloading numpy-1.23.3-cp39-cp39-win_amd64.whl (14.7 MB) ---------------------------------------- 14.7/14.7 MB 19.3 MB/s eta 0:00:00 Collecting scipy!=1.5.0,!=1.5.1 Using cached scipy-1.9.1-cp39-cp39-win_amd64.whl (38.6 MB) Collecting h5py>=2.7 Downloading h5py-3.7.0-cp39-cp39-win_amd64.whl (2.6 MB) ---------------------------------------- 2.6/2.6 MB 33.6 MB/s eta 0:00:00 Building wheels for collected packages: pyscf Building wheel for pyscf (setup.py) ... error error: subprocess-exited-with-error
× python setup.py bdist_wheel did not run successfully. │ exit code: 1 ╰─> [6 lines of output] running bdist_wheel running build running build_ext Configuring extensions cmake -SC:\Users\Akhilesh\AppData\Local\Temp\pip-install-cdh3vh42\pyscf_c44f599cd7784334b55a4937d49d1d4e\pyscf\lib -Bbuild\temp.win-amd64-cpython-39\Release error: command 'cmake' failed: None [end of output]
note: This error originates from a subprocess, and is likely not a problem with pip. ERROR: Failed building wheel for pyscf Running setup.py clean for pyscf Failed to build pyscf Installing collected packages: numpy, scipy, h5py, pyscf Running setup.py install for pyscf ... error error: subprocess-exited-with-error
× Running setup.py install for pyscf did not run successfully. │ exit code: 1 ╰─> [8 lines of output] running install C:\Users\Akhilesh\anaconda3\envs\DIG\lib\site-packages\setuptools\command\install.py:34: SetuptoolsDeprecationWarning: setup.py install is deprecated. Use build and pip and other standards-based tools. warnings.warn( running build running build_ext Configuring extensions cmake -SC:\Users\Akhilesh\AppData\Local\Temp\pip-install-cdh3vh42\pyscf_c44f599cd7784334b55a4937d49d1d4e\pyscf\lib -Bbuild\temp.win-amd64-cpython-39\Release error: command 'cmake' failed: None [end of output]
note: This error originates from a subprocess, and is likely not a problem with pip. error: legacy-install-failure
× Encountered error while trying to install package. ╰─> pyscf
note: This is an issue with the package mentioned above, not pip. hint: See above for output from the failure.
(DIG) C:\Windows\System32\DIG>conda install -c pyscf pyscf Collecting package metadata (current_repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve. Collecting package metadata (repodata.json): done Solving environment: failed with initial frozen solve. Retrying with flexible solve.
PackagesNotFoundError: The following packages are not available from current channels:
- pyscf
Current channels:
- https://conda.anaconda.org/pyscf/win-64
- https://conda.anaconda.org/pyscf/noarch
- https://repo.anaconda.com/pkgs/main/win-64
- https://repo.anaconda.com/pkgs/main/noarch
- https://repo.anaconda.com/pkgs/r/win-64
- https://repo.anaconda.com/pkgs/r/noarch
- https://repo.anaconda.com/pkgs/msys2/win-64
- https://repo.anaconda.com/pkgs/msys2/noarch
To search for alternate channels that may provide the conda package you're looking for, navigate to
https://anaconda.org
and use the search bar at the top of the page.
(DIG) C:\Windows\System32\DIG>
Thank you for raising the issue @akhilesh2295 !
@lyzustc : Can we remove the requirement of pyscf or the post1 version requirement from setup.py? It is only required by ggraph3d but prevents the installation under Windows.
@ycremar pyscf cannot be removed because it is required for evaluation in ggraph3d, but post1 version requirement can be removed.
@akhilesh2295 I have updated the pyscf version to 1.7.6 in setup.py, could you please try git installation with new setup.py? Thanks!
I am closing this issue since there is no ongoing discussion. Feel free to re-open it if the problem still exists.
Sorry I still cannot install DIG on my windows device because the pyscf library does not support the Windows platform. Can you provide any useful suggestions
Sorry I still cannot install DIG on my windows device because the pyscf library does not support the Windows platform. Can you provide any useful suggestions
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