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mlip-arena / mlip_arena /tasks /neb.py

Commit History

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

56200e6

Yuan (Cyrus) Chiang commited on Feb 1

promote tasks up to module level

6194ba8

cyrusyc commited on Jan 12

more logger; fix relaxation filter

df7cf57

cyrusyc commited on Jan 12

improve caching, unify calculator init

50064b5

cyrusyc commited on Jan 12

Add neb task (#38)

a367f8b

Yuan (Cyrus) Chiang commited on Dec 25, 2024