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mlip-arena / tests

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7 contributors

History: 33 commits

Yuan (Cyrus) Chiang

Major cleanup (#51)

39b1d6f 3 months ago

test_app.py

788 Bytes

Major cleanup (#51) 3 months ago
test_elasticity.py

1.27 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
test_eos.py

1.89 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
test_external_calculators.py

1.51 kB

Add MatterSim (#25) 6 months ago
test_internal_calculators.py

1.2 kB

Add convenient ZBL torch calculator (#44) 4 months ago
test_md.py

724 Bytes

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago
test_neb.py

1.22 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 4 months ago