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5 contributors

History: 34 commits

Yuan (Cyrus) Chiang

Fix MD kwargs (#52)

28831ca 2 months ago

test_app.py

788 Bytes

Major cleanup (#51) 2 months ago
test_elasticity.py

1.27 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 3 months ago
test_eos.py

1.89 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 3 months ago
test_external_calculators.py

1.51 kB

Add MatterSim (#25) 5 months ago
test_internal_calculators.py

1.2 kB

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

752 Bytes

Fix MD kwargs (#52) 2 months ago
test_neb.py

1.22 kB

Enforce copying atoms and refactor calculator instantiation to allow custom calculator (#47) 3 months ago