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Merge branch 'better-cp2k-kill' of github.com:exalearn/ExaMol into be…
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WardLT committed Jan 24, 2024
2 parents c76839c + 09c8c21 commit e56e6ac
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2 changes: 1 addition & 1 deletion envs/environment-cpu.yml
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Expand Up @@ -34,7 +34,7 @@ dependencies:

# Temporary: Use a patched version of ASE
# Fixes a bug in Gaussian parsing and has support for new MOPAC
- git+https://gitlab.com/wardlt/ase.git@cp2k-context
- git+https://gitlab.com/ase/ase.git

# Need torch for BOTorch
- -e ..[botorch,test]

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