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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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MANIFEST.in missing includes #25

Closed tomfu1 closed 4 months ago

tomfu1 commented 5 months ago

The following script:

python -m venv env
env/bin/pip install --upgrade pip
env/bin/pip install torch wheel setuptools
env/bin/pip install torch-scatter torch-sparse
env/bin/pip install git+https://github.com/AIRI-Institute/nablaDFT.git
env/bin/python -c 'import nablaDFT'

generates the following error:

FileNotFoundError: [Errno 2] No such file or directory: '/Users/.../lib/python3.11/site-packages/nablaDFT/equiformer_v2/Jd.pt

Adding the following two lines to MANIFEST.in results in a successful import:

include nablaDFT/equiformer_v2/Jd.pt
include nablaDFT/escn/Jd.pt

Also, I understand that torch is used in setup.py and therefore cannot be included as a dependency, but why can't torch-scatter and torch-parse?

KuzmaKhrabrov commented 5 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.

KuzmaKhrabrov commented 4 months ago

Thank you again for your issue! Now the setup file in the man branch is updated.