AIRI-Institute / nablaDFT

nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
https://doi.org/10.1039/D2CP03966D
MIT License
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Installation is broken because of pytorch-scatter or pytorch-cluster #24

Closed KonstantinUshenin closed 2 months ago

KonstantinUshenin commented 2 months ago

I was working with demos-d6203f8b and was trying to install nablaDFT on bare environment with Python 3.10

I called:

pip install .

I got

ERROR: torch_scatter-2.1.2+pt22cu121-cp39-cp39-linux_x86_64.whl is not a supported wheel on this platform.

I called:

python3 -m setup.py install

Then I called

import nablaDFT

this returned

---------------------------------------------------------------------------
ModuleNotFoundError                       Traceback (most recent call last)
Cell In[8], line 1
----> 1 import nablaDFT

File ~/anaconda3/envs/nablaDFTdocs/lib/python3.10/site-packages/nablaDFT-2.0.0-py3.10.egg/nablaDFT/__init__.py:4
      2 from . import phisnet
      3 from . import graphormer
----> 4 from . import gemnet_oc
      5 from . import dimenetplusplus
      6 from . import equiformer_v2

File ~/anaconda3/envs/nablaDFTdocs/lib/python3.10/site-packages/nablaDFT-2.0.0-py3.10.egg/nablaDFT/gemnet_oc/__init__.py:1
----> 1 from .gemnet_oc import GemNetOCLightning, GemNetOC
      2 from .loss import L2Loss

File ~/anaconda3/envs/nablaDFTdocs/lib/python3.10/site-packages/nablaDFT-2.0.0-py3.10.egg/nablaDFT/gemnet_oc/gemnet_oc.py:10
      8 from torch.optim import Optimizer
      9 from torch.optim.lr_scheduler import LRScheduler
---> 10 from torch_scatter import segment_coo, scatter
     11 from torch_geometric.nn import radius_graph
     12 from torch_geometric.data import Data

ModuleNotFoundError: No module named 'torch_scatter'

Then I tries %pip install https://data.pyg.org/whl/torch-2.2.0%2Bcu121/torch_scatter-2.1.2%2Bpt22cu121-cp39-cp39-linux_x86_64.whl

this returned

ERROR: torch_scatter-2.1.2+pt22cu121-cp39-cp39-linux_x86_64.whl is not a supported wheel on this platform.

BerAnton commented 2 months ago

Hello!

Thank you for posting this issue and sorry for the inconvenience. Currently we're preparing big update for nablaDFT and some changes may not be presented in main branch. Use setup.py from qhnet branch.