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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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difference in scripts_utils.py between cloning via "git clone git@github.com" and "git clone https://github.com" #374

Closed drsillybird closed 2 months ago

drsillybird commented 2 months ago

Dear all,

I'm observing a version difference in $SOMEPATH/lib/python3.10/site-packages/mace/tools/scripts_utils.py between cloning via git clone git@github.com:ACEsuit/mace.git and git clone https://github.com/ACEsuit/mace.git after subsequent pip install ./mace

The files differ in size by 3000 bytes and show different behaviour (only the smaller one sourced via https works for training).

ls -l tmp/mace/tools/scripts_utils.py ~/.local/lib/python3.10/site-packages/mace/tools/scripts_utils.py -rw-r----- 1 vsc43551 vsc43551 10564 Apr 11 08:56 ~/.local/lib/python3.10/site-packages/mace/tools/scripts_utils.py -rw-r----- 1 vsc43551 vsc43551 13312 Apr 10 11:20 tmp/mace/tools/scripts_utils.py (The latter was saved for comparison in some different location.)

I just wonder if I'm doing something stupid. My impression was, that with both git cloning commands I'll receive the main branch of mace.

Any suggestions are welcome.

Thanks a lot & best regards,

Alexander

ilyes319 commented 2 months ago

Can you share the two files so I can check how they differ?

drsillybird commented 2 months ago

Hello Ilyes, thanks for looking into it!

The one with the prefix 'doeswork' comes via the https source and does its job one one GPU.

Best regards, Alexander

script_utils_from_mace.zip

ilyes319 commented 2 months ago

Apparently when you are doing git clone git@github.com:ACEsuit/mace.git, it installs the develop branch. You might have things that are cached. What does not work with the other code?

drsillybird commented 2 months ago

Hello again,

you are right, I can not reproduce the error with a new installation. It seems there was confusion on my side during playing around with different code branches.

Sorry for troubling you. Thanks again!

Alexander